1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H29ClN8O5S — CID 139509144

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

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509144) has the molecular formula C22H29ClN8O5S and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-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-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509144
• Molecular Formula: C22H29ClN8O5S
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.17
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-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]1CCC1(C)C
• InChI: InChI=1S/C22H29ClN8O5S/c1-12(16(34-4)17-24-9-13(23)10-25-17)37(32,33)30-21-29-28-18(14-7-8-22(14,2)3)31(21)15-19(35-5)26-11-27-20(15)36-6/h9-12,14,16H,7-8H2,1-6H3,(H,29,30)/t12?,14-,16?/m0/s1
• InChIKey: DQLZRCYNZZFPKO-UGWHAMFMSA-N
• XLogP: 2.94
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	2.94
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-[(1R)-2,2-dimethylcyclobutyl]-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-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509144) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-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-[(1R)-2,2-dimethylcyclobutyl]-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-[(1R)-2,2-dimethylcyclobutyl]-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]1CCC1(C)C.

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

The InChIKey is DQLZRCYNZZFPKO-UGWHAMFMSA-N. The full InChI is InChI=1S/C22H29ClN8O5S/c1-12(16(34-4)17-24-9-13(23)10-25-17)37(32,33)30-21-29-28-18(14-7-8-22(14,2)3)31(21)15-19(35-5)26-11-27-20(15)36-6/h9-12,14,16H,7-8H2,1-6H3,(H,29,30)/t12?,14-,16?/m0/s1.

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

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 553.05 g/mol, XLogP of 2.94, 10 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-[(1R)-2,2-dimethylcyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).