R5S

3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

Created:	2020-01-30
Last modified:	2021-02-17

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1 entries where R5S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	17

2D diagram of R5S

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Chemical Component Summary
Name	3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
Systematic Name (OpenEye OEToolkits)	3-[4-[2-[(4-piperidin-4-ylphenyl)amino]-6,7-dihydro-5~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
Formula	C₂₃ H₂₆ N₈
Molecular Weight	414.506
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5
SMILES	CACTVS	3.385	N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5NCCc25
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCNCC2)Nc3nc(c4c(n3)NCC4)c5cnn(c5)CCC#N
Canonical SMILES	CACTVS	3.385	N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5NCCc25
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCNCC2)Nc3nc(c4c(n3)NCC4)c5cnn(c5)CCC#N
InChI	InChI	1.03	InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30)
InChIKey	InChI	1.03	LADBWLAFXFHONI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804521

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