4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

C21H26N10O3S — CID 155197367

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

4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 155197367) has the molecular formula C21H26N10O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155197367
• Molecular Formula: C21H26N10O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cnc(C(C)C(C)SNc2nnc(-c3ccn(C)n3)n2-c2c(OC)ncnc2OC)cn1
• InChI: InChI=1S/C21H26N10O3S/c1-12(15-9-23-16(32-4)10-22-15)13(2)35-29-21-27-26-18(14-7-8-30(3)28-14)31(21)17-19(33-5)24-11-25-20(17)34-6/h7-13H,1-6H3,(H,27,29)
• InChIKey: HRTNZLWKIQVRQD-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 139.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (CID 155197367) is 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is COc1cnc(C(C)C(C)SNc2nnc(-c3ccn(C)n3)n2-c2c(OC)ncnc2OC)cn1.

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

The InChIKey is HRTNZLWKIQVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O3S/c1-12(15-9-23-16(32-4)10-22-15)13(2)35-29-21-27-26-18(14-7-8-30(3)28-14)31(21)17-19(33-5)24-11-25-20(17)34-6/h7-13H,1-6H3,(H,27,29).

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

4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 498.57 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-dimethoxypyrimidin-5-yl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).