N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

C25H16F4N6O2S2 — CID 154954578

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 154954578) has the molecular formula C25H16F4N6O2S2 and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• PubChem CID: 154954578
• Molecular Formula: C25H16F4N6O2S2
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.07
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(F)cn4)sc3-c3ccnc(N)n3)c2F)c1F
• InChI: InChI=1S/C25H16F4N6O2S2/c1-12-5-7-15(27)23(19(12)28)39(36,37)35-16-4-2-3-14(20(16)29)21-22(17-9-10-31-25(30)33-17)38-24(34-21)18-8-6-13(26)11-32-18/h2-11,35H,1H3,(H2,30,31,33)
• InChIKey: DENDWXHBOSZSGL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 154954578) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

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

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(F)cn4)sc3-c3ccnc(N)n3)c2F)c1F.

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

The InChIKey is DENDWXHBOSZSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O2S2/c1-12-5-7-15(27)23(19(12)28)39(36,37)35-16-4-2-3-14(20(16)29)21-22(17-9-10-31-25(30)33-17)38-24(34-21)18-8-6-13(26)11-32-18/h2-11,35H,1H3,(H2,30,31,33).

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

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 572.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).