1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C21H26ClFN8O5S — CID 139509101

About 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509101) has the molecular formula C21H26ClFN8O5S and a molecular weight of 557.01 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509101
• Molecular Formula: C21H26ClFN8O5S
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.14
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H]1CF
• InChI: InChI=1S/C21H26ClFN8O5S/c1-11(16(34-2)17-24-8-13(22)9-25-17)37(32,33)30-21-29-28-18(14-6-5-12(14)7-23)31(21)15-19(35-3)26-10-27-20(15)36-4/h8-12,14,16H,5-7H2,1-4H3,(H,29,30)/t11?,12-,14+,16?/m1/s1
• InChIKey: WUWDMLKCVSEKPF-BXJLINQZSA-N
• XLogP: 2.50
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509101) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H]1CF.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is WUWDMLKCVSEKPF-BXJLINQZSA-N. The full InChI is InChI=1S/C21H26ClFN8O5S/c1-11(16(34-2)17-24-8-13(22)9-25-17)37(32,33)30-21-29-28-18(14-6-5-12(14)7-23)31(21)15-19(35-3)26-10-27-20(15)36-4/h8-12,14,16H,5-7H2,1-4H3,(H,29,30)/t11?,12-,14+,16?/m1/s1.

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 557.01 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S,2S)-2-(fluoromethyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).