N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one

C45H42F6N10O6S2 — CID 157142354

About N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one

N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 157142354) has the molecular formula C45H42F6N10O6S2 and a molecular weight of 997.02 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
• PubChem CID: 157142354
• Molecular Formula: C45H42F6N10O6S2
• Molecular Weight: 997.02 g/mol
• Exact Mass: 996.26
• IUPAC Name: N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C23H21F3N4O3S.C22H21F3N6O3S/c1-34(32,33)19-4-2-3-14(9-19)12-27-21-20(23(24,25)26)13-28-22(30-21)29-17-7-5-16-11-18(31)8-6-15(16)10-17;1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H2,27,28,29,30);3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30)
• InChIKey: AKIGIVTUUJPJFF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 218.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.02
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?

The IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one (CID 157142354) is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one.

What is the SMILES notation for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?

The canonical SMILES for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1.

What is the InChIKey of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?

The InChIKey is AKIGIVTUUJPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S.C22H21F3N6O3S/c1-34(32,33)19-4-2-3-14(9-19)12-27-21-20(23(24,25)26)13-28-22(30-21)29-17-7-5-16-11-18(31)8-6-15(16)10-17;1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H2,27,28,29,30);3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30).

What are the key properties of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?

N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 997.02 g/mol, XLogP of 7.62, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide;6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 157142354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).