VSA

1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea

Created:	2012-05-28
Last modified:	2013-05-01

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1 entries where VSA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	22

2D diagram of VSA

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Chemical Component Summary
Name	1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea
Systematic Name (OpenEye OEToolkits)	1-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenyl-urea
Formula	C₂₄ H₂₄ N₆ O
Molecular Weight	412.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
InChI	InChI	1.03	InChI=1S/C24H24N6O/c25-22-21-20(14-30(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)29-24(31)28-17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H2,25,26,27)(H2,28,29,31)
InChIKey	InChI	1.03	WFPSCBQARGWGBI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71305029

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