R6P

(3S)-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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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count73
Aromatic Bond Count21
2D diagram of R6P
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Chemical Component Summary

Name(3S)-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~{S})-3-cyclopentyl-3-[4-[2-[(4-piperidin-4-ylphenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
FormulaC28 H32 N8
Molecular Weight480.607
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c5c(c2c1c(ncc1)nc(n2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6
SMILESCACTVS3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N)C6CCCC6
Canonical SMILESCACTVS3.385 N#CC[C@@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@@H](CC#N)C6CCCC6
InChIInChI1.03 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-/m0/s1
InChIKeyInChI1.03 RGIJZWRVCBSGJV-VWLOTQADSA-N

Related Resource References

Resource NameReference
PubChem 155570095