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Summary Geometry Related PDB entries

JUC

Summary

Name:	(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C25 H28 F N7 O
Formal charge:	0
Formula weight:	461.535 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	2.0.7	5-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-~{N}-methyl-2-(3-methylquinoxalin-2-yl)-~{N}-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC(F)C1)C1CCOCC1
InChI	InChI	1.03	InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3
InChIKey	InChI	1.03	XJHYZPHNGDXRJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6
SMILES	CACTVS	3.385	CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CC[C@H](C6)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F

221716

PDB entries from 2024-06-26

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