[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate

C34H36F3N7O5 — CID 118899289

IUPAC[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccnc(N)n2)c(OC)c1
InChIInChI=1S/C34H36F3N7O5/c1-21-5-8-24(40-31(45)22-6-7-23(26(17-22)34(35,36)37)20-43-15-13-42(2)14-16-43)18-28(21)49-33(46)44(30-11-12-39-32(38)41-30)27-10-9-25(47-3)19-29(27)48-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,40,45)(H2,38,39,41)
InChIKeyVSIQELOSKUGDFQ-UHFFFAOYSA-N
MW679.70 g/mol
LogP5.74
Rot. Bonds9

About [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate

[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 118899289) 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)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
PubChem CID118899289
Molecular FormulaC34H36F3N7O5
Molecular Weight679.70 g/mol
Exact Mass679.27
IUPAC Name[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccnc(N)n2)c(OC)c1
InChIInChI=1S/C34H36F3N7O5/c1-21-5-8-24(40-31(45)22-6-7-23(26(17-22)34(35,36)37)20-43-15-13-42(2)14-16-43)18-28(21)49-33(46)44(30-11-12-39-32(38)41-30)27-10-9-25(47-3)19-29(27)48-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,40,45)(H2,38,39,41)
InChIKeyVSIQELOSKUGDFQ-UHFFFAOYSA-N
XLogP5.74
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 55.74
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-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
CID 118899299
[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
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
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-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 67345907
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 166675854
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-[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)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate?
The IUPAC name of [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) is [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate?
The canonical SMILES for [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2ccnc(N)n2)c(OC)c1.
What is the InChIKey of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate?
The InChIKey is VSIQELOSKUGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O5/c1-21-5-8-24(40-31(45)22-6-7-23(26(17-22)34(35,36)37)20-43-15-13-42(2)14-16-43)18-28(21)49-33(46)44(30-11-12-39-32(38)41-30)27-10-9-25(47-3)19-29(27)48-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,40,45)(H2,38,39,41).
What are the key properties of [2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate?
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 679.70 g/mol, XLogP of 5.74, 9 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)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 118899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).