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Summary Geometry Related PDB entries

2I0

Summary

Name:	1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
Formula:	C27 H29 N5 O4
Formal charge:	0
Formula weight:	487.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1
InChIKey	InChI	1.06	GCPIPIILBUNLJE-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
SMILES	CACTVS	3.385	CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC

222624

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