N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C22H23F3N6O3S — CID 171406336

IUPACN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CNc3ccccc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C22H23F3N6O3S/c1-26-20(32)14-8-10-15(11-9-14)29-21-28-12-16(22(23,24)25)18(30-21)13-27-17-6-4-5-7-19(17)31(2)35(3,33)34/h4-12,27H,13H2,1-3H3,(H,26,32)(H,28,29,30)
InChIKeyXRRKOGDNDSAOLZ-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.61
Rot. Bonds8

About N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 171406336) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID171406336
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC NameN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CNc3ccccc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C22H23F3N6O3S/c1-26-20(32)14-8-10-15(11-9-14)29-21-28-12-16(22(23,24)25)18(30-21)13-27-17-6-4-5-7-19(17)31(2)35(3,33)34/h4-12,27H,13H2,1-3H3,(H,26,32)(H,28,29,30)
InChIKeyXRRKOGDNDSAOLZ-UHFFFAOYSA-N
XLogP3.61
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 165067443
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58506333
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 169002215
N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
CID 71182374
N-methyl-N-[2-[[3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]methanesulfonamide
CID 175909578
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 153307427
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167506119

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 171406336) is N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CNc3ccccc3N(C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XRRKOGDNDSAOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-26-20(32)14-8-10-15(11-9-14)29-21-28-12-16(22(23,24)25)18(30-21)13-27-17-6-4-5-7-19(17)31(2)35(3,33)34/h4-12,27H,13H2,1-3H3,(H,26,32)(H,28,29,30).
What are the key properties of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 508.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 171406336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).