Home Cart Sign in  
Chemical Structure| 1082745-50-3 Chemical Structure| 1082745-50-3

Structure of 1082745-50-3

Chemical Structure| 1082745-50-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 1082745-50-3 ]

CAS No. :1082745-50-3
Formula : C9H14N4O2
M.W : 210.23
SMILES Code : O=C(C1=C(N)N(C2CCOCC2)N=C1)N
MDL No. :MFCD12405839
InChI Key :KKKDXSBBYUMEEQ-UHFFFAOYSA-N
Pubchem ID :42609131

Safety of [ 1082745-50-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 1082745-50-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 5
Fraction Csp3 0.56
Num. rotatable bonds 2
Num. H-bond acceptors 3.0
Num. H-bond donors 2.0
Molar Refractivity 54.19
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

96.16 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.37
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-0.38
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-0.08
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.39
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.58
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.01

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.02
Solubility 20.1 mg/ml ; 0.0958 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.18
Solubility 14.0 mg/ml ; 0.0666 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.55
Solubility 59.8 mg/ml ; 0.284 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.85 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.23

Application In Synthesis of [ 1082745-50-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1082745-50-3 ]

[ 1082745-50-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 103260-44-2 ]
  • [ 1082745-50-3 ]
  • [ 1189767-18-7 ]
YieldReaction ConditionsOperation in experiment
53.7% With sodium hydride; In ethanol; mineral oil; at 150℃; for 0.666667h;Microwave irradiation; 80 mg (0.38 mmol) of Example 11 B were dissolved in 1 ml_ of absolute ethanol, 262 mg (1.52 mmol) of ethyl tetrahydropyran-4-yl-acetate, and 45.1 mg (1.10 mmol) of sodium hydride (60 % suspension in mineral oil) were added. The reaction mixture was heated to 1500C for 40 min in a microwave oven. Cooling to 200C was followed by evaporation of the solvent under reduced pressure. The residue was treated with water (10 ml_), acidified with HCI (10 % in water) and extracted two times with dichloromethane (2 ml_). The organic layer was dried over sodium sulphate, filtered and the filtrate was concentrated under reduced pressure. The residue was triturated with ether to give 65 mg (53.7 %) of the product as a white solid.HPLC-MS (Method Grad_C8_NH4COOH): Rt: 1.89 minMS (ESI pos): m/z = 319 (M+H)+.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1082745-50-3 ]

Amides

Chemical Structure| 18213-75-7

A174858 [18213-75-7]

5-Amino-1-methyl-1H-pyrazole-4-carboxamide

Similarity: 0.74

Chemical Structure| 926663-00-5

A767808 [926663-00-5]

Ethyl 5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Similarity: 0.67

Chemical Structure| 672323-32-9

A100741 [672323-32-9]

Pyrazolo[1,5-a]pyrimidine-5,7(4H,6H)-dione

Similarity: 0.60

Chemical Structure| 864872-05-9

A266835 [864872-05-9]

1-(4-Bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

Similarity: 0.58

Chemical Structure| 138904-35-5

A555178 [138904-35-5]

7-Amino-4,5-dihydro-5-oxo-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Similarity: 0.57

Amines

Chemical Structure| 1157012-67-3

A132590 [1157012-67-3]

1-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-amine

Similarity: 0.80

Chemical Structure| 112779-14-3

A238371 [112779-14-3]

Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate

Similarity: 0.76

Chemical Structure| 18213-75-7

A174858 [18213-75-7]

5-Amino-1-methyl-1H-pyrazole-4-carboxamide

Similarity: 0.74

Chemical Structure| 58046-50-7

A196865 [58046-50-7]

5-Amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid

Similarity: 0.69

Chemical Structure| 16078-71-0

A189228 [16078-71-0]

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

Similarity: 0.68

Related Parent Nucleus of
[ 1082745-50-3 ]

Pyrazoles

Chemical Structure| 1157012-67-3

A132590 [1157012-67-3]

1-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-amine

Similarity: 0.80

Chemical Structure| 112779-14-3

A238371 [112779-14-3]

Ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate

Similarity: 0.76

Chemical Structure| 18213-75-7

A174858 [18213-75-7]

5-Amino-1-methyl-1H-pyrazole-4-carboxamide

Similarity: 0.74

Chemical Structure| 58046-50-7

A196865 [58046-50-7]

5-Amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid

Similarity: 0.69

Chemical Structure| 16078-71-0

A189228 [16078-71-0]

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

Similarity: 0.68

Tetrahydropyrans

Chemical Structure| 1157012-67-3

A132590 [1157012-67-3]

1-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-amine

Similarity: 0.80

Chemical Structure| 1190380-49-4

A103814 [1190380-49-4]

1-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-amine

Similarity: 0.64

Chemical Structure| 449758-17-2

A395367 [449758-17-2]

1-(2-Tetrahydropyranyl)-1H-pyrazole

Similarity: 0.52