[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

C34H36F3N7O5 — CID 163738349

IUPAC[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
SMILESCNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(O)cc2OC)n1
InChIInChI=1S/C34H36F3N7O5/c1-21-5-6-22(31(46)40-24-8-7-23(26(18-24)34(35,36)37)20-43-15-13-42(3)14-16-43)17-28(21)49-33(47)44(30-11-12-39-32(38-2)41-30)27-10-9-25(45)19-29(27)48-4/h5-12,17-19,45H,13-16,20H2,1-4H3,(H,40,46)(H,38,39,41)
InChIKeyLFPQXLFCVKQLRJ-UHFFFAOYSA-N
MW679.70 g/mol
LogP5.90
Rot. Bonds9

About [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

[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 (PubChem CID 163738349) has the molecular formula C34H36F3N7O5 and a molecular weight of 679.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163738349
Molecular FormulaC34H36F3N7O5
Molecular Weight679.70 g/mol
Exact Mass679.27
IUPAC Name[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
SMILESCNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(O)cc2OC)n1
InChIInChI=1S/C34H36F3N7O5/c1-21-5-6-22(31(46)40-24-8-7-23(26(18-24)34(35,36)37)20-43-15-13-42(3)14-16-43)17-28(21)49-33(47)44(30-11-12-39-32(38-2)41-30)27-10-9-25(45)19-29(27)48-4/h5-12,17-19,45H,13-16,20H2,1-4H3,(H,40,46)(H,38,39,41)
InChIKeyLFPQXLFCVKQLRJ-UHFFFAOYSA-N
XLogP5.90
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 55.90
H-Bond Donors ≤ 53
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-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
CID 118899299
[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
3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556009
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
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
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
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
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNc1nccc(N(C(=O)Oc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccc(O)cc2OC)n1.
What is the InChIKey of [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?
The InChIKey is LFPQXLFCVKQLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O5/c1-21-5-6-22(31(46)40-24-8-7-23(26(18-24)34(35,36)37)20-43-15-13-42(3)14-16-43)17-28(21)49-33(47)44(30-11-12-39-32(38-2)41-30)27-10-9-25(45)19-29(27)48-4/h5-12,17-19,45H,13-16,20H2,1-4H3,(H,40,46)(H,38,39,41).
What are the key properties of [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?
[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 has a molecular weight of 679.70 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 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-(4-hydroxy-2-methoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 163738349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).