N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

C33H31F5N6O5S2 — CID 46927598

About N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 46927598) has the molecular formula C33H31F5N6O5S2 and a molecular weight of 750.77 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46927598
• Molecular Formula: C33H31F5N6O5S2
• Molecular Weight: 750.77 g/mol
• Exact Mass: 750.17
• IUPAC Name: N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Nc2nccc(-c3sc(C(C)C)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)cc1N(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H30F2N6O3S2.C2HF3O2/c1-18(2)30-37-27(19-8-6-9-21(16-19)38-44(40,41)29-22(32)10-7-11-23(29)33)28(43-30)24-14-15-34-31(36-24)35-20-12-13-26(42-5)25(17-20)39(3)4;3-2(4,5)1(6)7/h6-18,38H,1-5H3,(H,34,35,36);(H,6,7)
• InChIKey: BESDRNYMFVVMNV-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.77
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 46927598) is N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(Nc2nccc(-c3sc(C(C)C)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)cc1N(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is BESDRNYMFVVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O3S2.C2HF3O2/c1-18(2)30-37-27(19-8-6-9-21(16-19)38-44(40,41)29-22(32)10-7-11-23(29)33)28(43-30)24-14-15-34-31(36-24)35-20-12-13-26(42-5)25(17-20)39(3)4;3-2(4,5)1(6)7/h6-18,38H,1-5H3,(H,34,35,36);(H,6,7).

What are the key properties of N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 750.77 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-(dimethylamino)-4-methoxyanilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46927598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).