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

C21H26ClN7O5S — CID 139508997

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

(1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508997) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139508997
• Molecular Formula: C21H26ClN7O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.14
• IUPAC Name: (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](OC)c2ccc(Cl)cn2)nnc1C1CCC1
• InChI: InChI=1S/C21H26ClN7O5S/c1-12(17(32-2)15-9-8-14(22)10-23-15)35(30,31)28-21-27-26-18(13-6-5-7-13)29(21)16-19(33-3)24-11-25-20(16)34-4/h8-13,17H,5-7H2,1-4H3,(H,27,28)/t12-,17-/m1/s1
• InChIKey: YFXJCTINLMCUSK-SJKOYZFVSA-N
• XLogP: 2.91
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508997) is (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](OC)c2ccc(Cl)cn2)nnc1C1CCC1.

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

The InChIKey is YFXJCTINLMCUSK-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-12(17(32-2)15-9-8-14(22)10-23-15)35(30,31)28-21-27-26-18(13-6-5-7-13)29(21)16-19(33-3)24-11-25-20(16)34-4/h8-13,17H,5-7H2,1-4H3,(H,27,28)/t12-,17-/m1/s1.

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

(1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 524.00 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).