Y3O

(3P)-3-{4-[(2S,5R)-5-amino-2-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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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	16

2D diagram of Y3O

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Chemical Component Summary
Name	(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Systematic Name (OpenEye OEToolkits)	3-[4-[(2~{S},5~{R})-5-azanyl-2-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(N)CCC1C
SMILES	CACTVS	3.385	C[CH]1CC[CH](N)CN1c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
Canonical SMILES	CACTVS	3.385	C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CC[C@H](CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
InChI	InChI	1.06	InChI=1S/C19H19ClN6/c1-11-5-6-14(22)9-26(11)19-16-15(13-4-2-3-12(7-13)8-21)17(20)25-18(16)23-10-24-19/h2-4,7,10-11,14H,5-6,9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKey	InChI	1.06	IWFMUUASEIUTAN-SMDDNHRTSA-N

Related Resource References

Resource Name	Reference
PubChem	167530915

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