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Summary Geometry Related PDB entries

IH8

Summary

Name:	6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C22 H20 N8 O
Formal charge:	0
Formula weight:	412.447 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-(2-methyl-5-pyridin-2-yl-pyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ncccc1
InChI	InChI	1.03	InChI=1S/C22H20N8O/c1-30-20(10-19(29-30)17-4-2-3-9-25-17)28-22(31)21-18(26-15-11-23-13-24-12-15)8-7-16(27-21)14-5-6-14/h2-4,7-14,26H,5-6H2,1H3,(H,28,31)
InChIKey	InChI	1.03	NDLIIFSQAHMVOB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
SMILES	CACTVS	3.385	Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

221716

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