4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

C24H26N10O2S — CID 155197474

About 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 155197474) has the molecular formula C24H26N10O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• PubChem CID: 155197474
• Molecular Formula: C24H26N10O2S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• SMILES: COc1ncnc(OC)c1-n1c(NSC(C)C(C)c2ncc(C)cn2)nnc1-c1n[nH]c2ccccc12
• InChI: InChI=1S/C24H26N10O2S/c1-13-10-25-20(26-11-13)14(2)15(3)37-33-24-32-31-21(18-16-8-6-7-9-17(16)29-30-18)34(24)19-22(35-4)27-12-28-23(19)36-5/h6-12,14-15H,1-5H3,(H,29,30)(H,32,33)
• InChIKey: VLGYNBRFRRQBRG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 141.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The IUPAC name of 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (CID 155197474) is 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is COc1ncnc(OC)c1-n1c(NSC(C)C(C)c2ncc(C)cn2)nnc1-c1n[nH]c2ccccc12.

What is the InChIKey of 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The InChIKey is VLGYNBRFRRQBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O2S/c1-13-10-25-20(26-11-13)14(2)15(3)37-33-24-32-31-21(18-16-8-6-7-9-17(16)29-30-18)34(24)19-22(35-4)27-12-28-23(19)36-5/h6-12,14-15H,1-5H3,(H,29,30)(H,32,33).

What are the key properties of 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 518.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-dimethoxypyrimidin-5-yl)-5-(1H-indazol-3-yl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).