Y3I

(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile

Created:	2023-01-03
Last modified:	2023-04-05

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2 entries where Y3I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	16

2D diagram of Y3I

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Chemical Component Summary
Name	(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Systematic Name (OpenEye OEToolkits)	3-[4-[(3~{R},5~{S})-3-azanyl-5-methyl-piperidin-1-yl]-6-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]benzenecarbonitrile
Formula	C₁₉ H₁₉ Cl N₆
Molecular Weight	366.847
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1
SMILES	CACTVS	3.385	C[CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
Canonical SMILES	CACTVS	3.385	C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1C[C@H](CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
InChI	InChI	1.06	InChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKey	InChI	1.06	BSBZFPBEYMSVPJ-SMDDNHRTSA-N

Related Resource References

Resource Name	Reference
PubChem	167530914

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.