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Summary Geometry Related PDB entries

BVI

Summary

Name:	8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
Formula:	C20 H23 N5 O
Formal charge:	0
Formula weight:	349.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
OpenEye OEToolkits	2.0.7	8-cyclopropyl-~{N}-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]quinazolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1
InChI	InChI	1.03	InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24)
InChIKey	InChI	1.03	FQSXQNNVERFAFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5
SMILES	CACTVS	3.385	Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5

222415

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