37O

N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide

Created:	2014-07-01
Last modified:	2024-09-27

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1 entries where 37O is found as a standalone ligand3 entries where 37O is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	0
Bond Count	92
Aromatic Bond Count	24

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Chemical Component Summary
Name	N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
Systematic Name (OpenEye OEToolkits)	N-[4-[[3-(3,5-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
Formula	C₃₅ H₄₀ N₈ O₄
Molecular Weight	636.743
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC
InChI	InChI	1.03	InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
InChIKey	InChI	1.03	DKHGWJNITASDGF-UHFFFAOYSA-N