R6V

(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

Created:	2020-02-03
Last modified:	2021-02-17

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2 entries where R6V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	1
Bond Count	73
Aromatic Bond Count	21

2D diagram of R6V

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Chemical Component Summary
Name	(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Systematic Name (OpenEye OEToolkits)	(3~{R})-3-cyclopentyl-3-[4-[2-[(4-piperidin-4-ylphenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
Formula	C₂₈ H₃₂ N₈
Molecular Weight	480.607
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(c3nc(Nc2ccc(C1CCNCC1)cc2)nc4nccc34)cnn5C(CC#N)C6CCCC6
SMILES	CACTVS	3.385	N#CC[CH](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N)C6CCCC6
Canonical SMILES	CACTVS	3.385	N#CC[C@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@H](CC#N)C6CCCC6
InChI	InChI	1.03	InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m1/s1
InChIKey	InChI	1.03	RGIJZWRVCBSGJV-RUZDIDTESA-N

Related Resource References

Resource Name	Reference
PubChem	155570096

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