[ CAS No. 1357470-29-1 ] {[proInfo.proName]}

Name: 1357470-29-1|8-Cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile|98%
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SKU: A414519
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Quality Control of [ 1357470-29-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1357470-29-1 ]

SDS Specification

Alternatived Products of [ 1357470-29-1 ]

Product Details of [ 1357470-29-1 ]

CAS No. :	1357470-29-1	MDL No. :	MFCD28411414
Formula :	C₂₄H₂₇N₇O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VADOZMZXXRBXNY-UHFFFAOYSA-N
M.W :	429.52	Pubchem ID :	56649281
Synonyms :	ON 123300	Chemical Name :	8-Cyclopentyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

Calculated chemistry of [ 1357470-29-1 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.69
TPSA :	90.08 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0111 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00855 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000524 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Safety of [ 1357470-29-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1357470-29-1 ]

* 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.

Upstream synthesis route of [ 1357470-29-1 ]
Downstream synthetic route of [ 1357470-29-1 ]

[ 1357470-29-1 ] Synthesis Path-Upstream 1~13

1
[ 16153-81-4 ]
[ 1357470-29-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599
[2] Patent: WO2012/18540, 2012, A1, . Location in patent: Page/Page column 33

2
[ 5909-24-0 ]
[ 1357470-29-1 ]

Reference： [1] Patent: WO2012/18540, 2012, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599

3
[ 1003-03-8 ]
[ 1357470-29-1 ]

Reference： [1] Patent: WO2012/18540, 2012, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599

4
[ 211245-62-4 ]
[ 1357470-29-1 ]

Reference： [1] Patent: WO2012/18540, 2012, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599

5
[ 211245-64-6 ]
[ 1357470-29-1 ]

Reference： [1] Patent: WO2012/18540, 2012, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599

6
[ 211245-63-5 ]
[ 1357470-29-1 ]

Reference： [1] Patent: WO2012/18540, 2012, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 578 - 599

7
[ 776-53-4 ]
[ 1357470-29-1 ]