[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide

C18H19FN10O2S — CID 126565166

About [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide

[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide (PubChem CID 126565166) has the molecular formula C18H19FN10O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide
• PubChem CID: 126565166
• Molecular Formula: C18H19FN10O2S
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.14
• IUPAC Name: [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide
• SMILES: Cn1cc(-c2cccc(CNc3nc(Nc4nncn4CS(N)(=O)=O)ncc3F)c2)cn1
• InChI: InChI=1S/C18H19FN10O2S/c1-28-9-14(7-24-28)13-4-2-3-12(5-13)6-21-16-15(19)8-22-17(25-16)26-18-27-23-10-29(18)11-32(20,30)31/h2-5,7-10H,6,11H2,1H3,(H2,20,30,31)(H2,21,22,25,26,27)
• InChIKey: DPUZUXNRQBVMJH-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 158.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide?

The IUPAC name of [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide (CID 126565166) is [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide.

What is the SMILES notation for [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide?

The canonical SMILES for [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide is Cn1cc(-c2cccc(CNc3nc(Nc4nncn4CS(N)(=O)=O)ncc3F)c2)cn1.

What is the InChIKey of [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide?

The InChIKey is DPUZUXNRQBVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN10O2S/c1-28-9-14(7-24-28)13-4-2-3-12(5-13)6-21-16-15(19)8-22-17(25-16)26-18-27-23-10-29(18)11-32(20,30)31/h2-5,7-10H,6,11H2,1H3,(H2,20,30,31)(H2,21,22,25,26,27).

What are the key properties of [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide?

[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide has a molecular weight of 458.48 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide is sourced from PubChem (CID 126565166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).