4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C21H21F3N6O3S — CID 164838198

IUPAC4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H21F3N6O3S/c1-30(34(2,32)33)17-6-4-3-5-14(17)11-26-19-16(21(22,23)24)12-27-20(29-19)28-15-9-7-13(8-10-15)18(25)31/h3-10,12H,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyYJQOGHOPKYDCCM-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.35
Rot. Bonds8

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

4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 164838198) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID164838198
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H21F3N6O3S/c1-30(34(2,32)33)17-6-4-3-5-14(17)11-26-19-16(21(22,23)24)12-27-20(29-19)28-15-9-7-13(8-10-15)18(25)31/h3-10,12H,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyYJQOGHOPKYDCCM-UHFFFAOYSA-N
XLogP3.35
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.35
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
N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 153307427
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
CID 25117346
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 171406336
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
CID 162586721
CID 162586721
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 164838198) is 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN(c1ccccc1CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YJQOGHOPKYDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-30(34(2,32)33)17-6-4-3-5-14(17)11-26-19-16(21(22,23)24)12-27-20(29-19)28-15-9-7-13(8-10-15)18(25)31/h3-10,12H,11H2,1-2H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 494.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 164838198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).