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

C18H19FN10O2S — CID 141468474

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

N-[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide (PubChem CID 141468474) has the molecular formula C18H19FN10O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[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: N-[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide
• PubChem CID: 141468474
• Molecular Formula: C18H19FN10O2S
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[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(Nc4nncn4NS(C)(=O)=O)ncc3F)c2)cn1
• InChI: InChI=1S/C18H19FN10O2S/c1-28-10-14(8-23-28)13-5-3-4-12(6-13)7-20-16-15(19)9-21-17(24-16)25-18-26-22-11-29(18)27-32(2,30)31/h3-6,8-11,27H,7H2,1-2H3,(H2,20,21,24,25,26)
• InChIKey: DTPSPNOKNVXTEK-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 144.54 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	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[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 N-[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide (CID 141468474) is N-[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 N-[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 N-[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(Nc4nncn4NS(C)(=O)=O)ncc3F)c2)cn1.

What is the InChIKey of N-[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 DTPSPNOKNVXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN10O2S/c1-28-10-14(8-23-28)13-5-3-4-12(6-13)7-20-16-15(19)9-21-17(24-16)25-18-26-22-11-29(18)27-32(2,30)31/h3-6,8-11,27H,7H2,1-2H3,(H2,20,21,24,25,26).

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

N-[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 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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 141468474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).