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Summary Geometry Related PDB entries

3J7

Summary

Name:	N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
Formula:	C18 H19 N7
Formal charge:	0
Formula weight:	333.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
OpenEye OEToolkits	1.7.6	N1-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methyl-propane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
InChI	InChI	1.03	InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKey	InChI	1.03	PTOPXBFSXASLNA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
SMILES	CACTVS	3.385	CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N

247536

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