ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C23H28F3N7O3S — CID 165067443

IUPACethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ncccc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H22F3N7O3S.C2H6/c1-25-19(32)13-6-8-14(9-7-13)29-20-28-11-15(21(22,23)24)18(30-20)27-12-16-17(5-4-10-26-16)31(2)35(3,33)34;1-2/h4-11H,12H2,1-3H3,(H,25,32)(H2,27,28,29,30);1-2H3
InChIKeySEVAYARNSLYREP-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.03
Rot. Bonds8

About ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 165067443) has the molecular formula C23H28F3N7O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Nameethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID165067443
Molecular FormulaC23H28F3N7O3S
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Nameethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ncccc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H22F3N7O3S.C2H6/c1-25-19(32)13-6-8-14(9-7-13)29-20-28-11-15(21(22,23)24)18(30-20)27-12-16-17(5-4-10-26-16)31(2)35(3,33)34;1-2/h4-11H,12H2,1-3H3,(H,25,32)(H2,27,28,29,30);1-2H3
InChIKeySEVAYARNSLYREP-UHFFFAOYSA-N
XLogP4.03
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 171406336
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
CID 162586721
CID 162586721
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-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
N-[3-[[[2-(2-benzoylhydrazinyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 152770032
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 165067443) is ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ncccc3N(C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is SEVAYARNSLYREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3S.C2H6/c1-25-19(32)13-6-8-14(9-7-13)29-20-28-11-15(21(22,23)24)18(30-20)27-12-16-17(5-4-10-26-16)31(2)35(3,33)34;1-2/h4-11H,12H2,1-3H3,(H,25,32)(H2,27,28,29,30);1-2H3.
What are the key properties of ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 539.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 165067443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).