N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

C25H30N8O4S — CID 145191141

About N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (PubChem CID 145191141) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• PubChem CID: 145191141
• Molecular Formula: C25H30N8O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• SMILES: CNc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H30N8O4S/c1-15-13-27-23(28-14-15)22(37-6)16(2)38(34)32-25-31-30-24(17-9-7-12-20(26-3)29-17)33(25)21-18(35-4)10-8-11-19(21)36-5/h7-14,16,22H,1-6H3,(H,26,29)(H,31,32)
• InChIKey: CECKJBQLJAMOJU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (CID 145191141) is N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is CNc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The InChIKey is CECKJBQLJAMOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-15-13-27-23(28-14-15)22(37-6)16(2)38(34)32-25-31-30-24(17-9-7-12-20(26-3)29-17)33(25)21-18(35-4)10-8-11-19(21)36-5/h7-14,16,22H,1-6H3,(H,26,29)(H,31,32).

What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide has a molecular weight of 538.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is sourced from PubChem (CID 145191141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).