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Summary Geometry Related PDB entries

II5

Summary

Name:	6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C21 H24 N8 O3
Formal charge:	0
Formula weight:	436.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC
InChI	InChI	1.03	InChI=1S/C21H24N8O3/c1-22-21(31)19-17(11-25-29(19)7-8-32-2)28-20(30)18-16(26-14-9-23-12-24-10-14)6-5-15(27-18)13-3-4-13/h5-6,9-13,26H,3-4,7-8H2,1-2H3,(H,22,31)(H,28,30)
InChIKey	InChI	1.03	ZWUJHQATHVUVOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
SMILES	CACTVS	3.385	CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

221716

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