MPY

(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE

Created:	2005-03-11
Last modified:	2012-01-05

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1 entries where MPY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	17

2D diagram of MPY

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Chemical Component Summary
Name	(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	(3E)-N-(2,6-diethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]carbonylimino-pyrrolo[3,4-d]pyrazole-5-carboxamide
Formula	C₂₈ H₃₁ N₇ O₂
Molecular Weight	497.591
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1c(cccc1CC)CC)n5cc4c(N=N/C4=N/C(=O)c2ccc(cc2)N3CCN(C)CC3)c5
SMILES	CACTVS	3.385	CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2
SMILES	OpenEye OEToolkits	1.7.5	CCc1cccc(c1NC(=O)n2cc3c(c2)N=NC3=NC(=O)c4ccc(cc4)N5CCN(CC5)C)CC
Canonical SMILES	CACTVS	3.385	CCc1cccc(CC)c1NC(=O)n2cc3N=NC(=NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3c2
Canonical SMILES	OpenEye OEToolkits	1.7.5	CCc1cccc(c1NC(=O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5CCN(CC5)C)CC
InChI	InChI	1.03	InChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26+
InChIKey	InChI	1.03	WUWKQGPEIAHGLN-URGPHPNLSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.