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Summary Geometry Related PDB entries

V07

Summary

Name:	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
Synonyms:	MAC-0547630
Formula:	C19 H21 F N4
Formal charge:	0
Formula weight:	324.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits	2.0.7	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCCCCC4
InChI	InChI	1.03	InChI=1S/C19H21FN4/c1-14-12-18(23-10-4-2-3-5-11-23)24-19(22-14)17(13-21-24)15-6-8-16(20)9-7-15/h6-9,12-13H,2-5,10-11H2,1H3
InChIKey	InChI	1.03	MWBKFQJPGCZDRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
SMILES	CACTVS	3.385	Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4

222415

건을2024-07-10부터공개중

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