[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate

C35H38F3N7O5 — CID 118899299

IUPAC[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
SMILESCNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(OC)cc2OC)n1
InChIInChI=1S/C35H38F3N7O5/c1-22-6-7-23(32(46)41-25-9-8-24(27(19-25)35(36,37)38)21-44-16-14-43(3)15-17-44)18-29(22)50-34(47)45(31-12-13-40-33(39-2)42-31)28-11-10-26(48-4)20-30(28)49-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,41,46)(H,39,40,42)
InChIKeyIBNDFJYQWLJJRP-UHFFFAOYSA-N
MW693.73 g/mol
LogP6.20
Rot. Bonds10

About [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate

[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate (PubChem CID 118899299) has the molecular formula C35H38F3N7O5 and a molecular weight of 693.73 g/mol. Its IUPAC name is [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
PubChem CID118899299
Molecular FormulaC35H38F3N7O5
Molecular Weight693.73 g/mol
Exact Mass693.29
IUPAC Name[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
SMILESCNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(OC)cc2OC)n1
InChIInChI=1S/C35H38F3N7O5/c1-22-6-7-23(32(46)41-25-9-8-24(27(19-25)35(36,37)38)21-44-16-14-43(3)15-17-44)18-29(22)50-34(47)45(31-12-13-40-33(39-2)42-31)28-11-10-26(48-4)20-30(28)49-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,41,46)(H,39,40,42)
InChIKeyIBNDFJYQWLJJRP-UHFFFAOYSA-N
XLogP6.20
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(4-hydroxy-2-methoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
CID 163738349
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
CID 118899289
N-[3-[2-(N-(2-anilinopyrimidin-4-yl)-2,4-dimethoxyanilino)-2-oxoethyl]-4-methylphenyl]-3-(1,1-difluoroethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;3-(1,1-difluoroethyl)-N-[3-[2-(2,4-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino)-2-oxoethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;[5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-2-methylphenyl] N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]carbamate;(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]carbamate;[3-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]carbamate
CID 160837366
(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 166675854
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556325
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69066257
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate?
The IUPAC name of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate (CID 118899299) is [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate.
What is the SMILES notation for [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate?
The canonical SMILES for [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate is CNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(OC)cc2OC)n1.
What is the InChIKey of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate?
The InChIKey is IBNDFJYQWLJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O5/c1-22-6-7-23(32(46)41-25-9-8-24(27(19-25)35(36,37)38)21-44-16-14-43(3)15-17-44)18-29(22)50-34(47)45(31-12-13-40-33(39-2)42-31)28-11-10-26(48-4)20-30(28)49-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,41,46)(H,39,40,42).
What are the key properties of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate?
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate has a molecular weight of 693.73 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 118899299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).