FI3

N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide

Created:	2014-09-02
Last modified:	2024-09-27

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2 entries where FI3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	0
Bond Count	90
Aromatic Bond Count	24

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Chemical Component Summary
Name	N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
Systematic Name (OpenEye OEToolkits)	N-[4-[[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]propanamide
Formula	C₃₄ H₃₈ Cl₂ N₈ O₄
Molecular Weight	693.623
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc3ccc(cc3)N4CCN(C)CC4)Cc5ccc(NC(=O)CC)cc5
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl
InChI	InChI	1.03	InChI=1S/C34H38Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,40,45)(H,41,46)(H,37,38,39)
InChIKey	InChI	1.03	JQGSJUDIVJFQRL-UHFFFAOYSA-N