38R

[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile

Created:	2012-11-30
Last modified:	2014-09-05

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2 entries where 38R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	17

2D diagram of 38R

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Chemical Component Summary
Name	[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
Systematic Name (OpenEye OEToolkits)	2-[4-[[4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
Formula	C₂₀ H₂₁ N₇
Molecular Weight	359.428
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCc1ccc(cc1)Nc2nccc(n2)Nc3cc(nn3)C4CCCC4
SMILES	CACTVS	3.385	N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4
Canonical SMILES	CACTVS	3.385	N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4
InChI	InChI	1.03	InChI=1S/C20H21N7/c21-11-9-14-5-7-16(8-6-14)23-20-22-12-10-18(25-20)24-19-13-17(26-27-19)15-3-1-2-4-15/h5-8,10,12-13,15H,1-4,9H2,(H3,22,23,24,25,26,27)
InChIKey	InChI	1.03	VKAOLAKWGBXOCQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	45111334

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