4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide

C20H22N10O2 — CID 171437417

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide (PubChem CID 171437417) has the molecular formula C20H22N10O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
• PubChem CID: 171437417
• Molecular Formula: C20H22N10O2
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.21
• IUPAC Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C20H22N10O2/c1-21-19(31)13-10-22-20(25-15-8-9-29(2)27-15)26-18(13)24-14-7-5-6-12(16(14)32-4)17-23-11-30(3)28-17/h5-11H,1-4H3,(H,21,31)(H2,22,24,25,26,27)/i1D3
• InChIKey: ZGLVEDGTTXRLKA-FIBGUPNXSA-N
• XLogP: 1.86
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide (CID 171437417) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?

The InChIKey is ZGLVEDGTTXRLKA-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H22N10O2/c1-21-19(31)13-10-22-20(25-15-8-9-29(2)27-15)26-18(13)24-14-7-5-6-12(16(14)32-4)17-23-11-30(3)28-17/h5-11H,1-4H3,(H,21,31)(H2,22,24,25,26,27)/i1D3.

What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171437417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).