N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

C28H22F3N7O2S2 — CID 154954581

About N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 154954581) has the molecular formula C28H22F3N7O2S2 and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• PubChem CID: 154954581
• Molecular Formula: C28H22F3N7O2S2
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.12
• IUPAC Name: N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• SMILES: Cc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)ccc(C)c4F)c3F)c(-c3ccnc(NC4CC4)n3)s2)cn1
• InChI: InChI=1S/C28H22F3N7O2S2/c1-14-6-9-19(29)26(22(14)30)42(39,40)38-20-5-3-4-18(23(20)31)24-25(21-10-11-32-28(36-21)35-17-7-8-17)41-27(37-24)16-12-33-15(2)34-13-16/h3-6,9-13,17,38H,7-8H2,1-2H3,(H,32,35,36)
• InChIKey: BKFYXSAIBLODGO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 154954581) is N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(F)ccc(C)c4F)c3F)c(-c3ccnc(NC4CC4)n3)s2)cn1.

What is the InChIKey of N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The InChIKey is BKFYXSAIBLODGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2S2/c1-14-6-9-19(29)26(22(14)30)42(39,40)38-20-5-3-4-18(23(20)31)24-25(21-10-11-32-28(36-21)35-17-7-8-17)41-27(37-24)16-12-33-15(2)34-13-16/h3-6,9-13,17,38H,7-8H2,1-2H3,(H,32,35,36).

What are the key properties of N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 609.66 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).