N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

C23H27N9O4S2 — CID 155197375

About N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (PubChem CID 155197375) has the molecular formula C23H27N9O4S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• PubChem CID: 155197375
• Molecular Formula: C23H27N9O4S2
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1nc(C2CC2)cs1
• InChI: InChI=1S/C23H27N9O4S2/c1-12-8-24-18(25-9-12)17(34-3)13(2)38(33)31-23-30-29-19(22-28-15(10-37-22)14-6-7-14)32(23)16-20(35-4)26-11-27-21(16)36-5/h8-11,13-14,17H,6-7H2,1-5H3,(H,30,31)
• InChIKey: YRCSFKAKCFLNLQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 151.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (CID 155197375) is N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

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

The canonical SMILES for N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is COc1ncnc(OC)c1-n1c(NS(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1nc(C2CC2)cs1.

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

The InChIKey is YRCSFKAKCFLNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4S2/c1-12-8-24-18(25-9-12)17(34-3)13(2)38(33)31-23-30-29-19(22-28-15(10-37-22)14-6-7-14)32(23)16-20(35-4)26-11-27-21(16)36-5/h8-11,13-14,17H,6-7H2,1-5H3,(H,30,31).

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

N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide has a molecular weight of 557.66 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is sourced from PubChem (CID 155197375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).