SCJ

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Created:	2007-09-20
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	23

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Chemical Component Summary
Name	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine
Formula	C₁₈ H₁₄ Br N₅
Molecular Weight	380.241
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
SMILES	CACTVS	3.341	Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
Canonical SMILES	CACTVS	3.341	Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
InChI	InChI	1.03	InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
InChIKey	InChI	1.03	SMIZFGZXFDGISG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08535
Name	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Groups	experimental
Synonyms	3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682