4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C22H26N10O2 — CID 174342940

About 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 174342940) has the molecular formula C22H26N10O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 174342940
• Molecular Formula: C22H26N10O2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.22
• IUPAC Name: 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• SMILES: CC(C)n1cc(Nc2ncc(C(=O)N(C)C)c(Nc3cccc(-c4ncn(C)n4)c3O)n2)cn1
• InChI: InChI=1S/C22H26N10O2/c1-13(2)32-11-14(9-25-32)26-22-23-10-16(21(34)30(3)4)20(28-22)27-17-8-6-7-15(18(17)33)19-24-12-31(5)29-19/h6-13,33H,1-5H3,(H2,23,26,27,28)
• InChIKey: QCDQHOLQQMQNCW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 174342940) is 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CC(C)n1cc(Nc2ncc(C(=O)N(C)C)c(Nc3cccc(-c4ncn(C)n4)c3O)n2)cn1.

What is the InChIKey of 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is QCDQHOLQQMQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O2/c1-13(2)32-11-14(9-25-32)26-22-23-10-16(21(34)30(3)4)20(28-22)27-17-8-6-7-15(18(17)33)19-24-12-31(5)29-19/h6-13,33H,1-5H3,(H2,23,26,27,28).

What are the key properties of 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 174342940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).