[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol

C23H24IN7O — CID 163785274

About [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol

[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol (PubChem CID 163785274) has the molecular formula C23H24IN7O and a molecular weight of 541.40 g/mol. Its IUPAC name is [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol
• PubChem CID: 163785274
• Molecular Formula: C23H24IN7O
• Molecular Weight: 541.40 g/mol
• Exact Mass: 541.11
• IUPAC Name: [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol
• SMILES: CN(I)c1ccc(C2=CC(C(O)Nc3cccc(-c4nncn4C4CC4)c3)NC=C2)cn1
• InChI: InChI=1S/C23H24IN7O/c1-30(24)21-8-5-17(13-26-21)15-9-10-25-20(12-15)23(32)28-18-4-2-3-16(11-18)22-29-27-14-31(22)19-6-7-19/h2-5,8-14,19-20,23,25,28,32H,6-7H2,1H3
• InChIKey: MRZTWWBJHVKADT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol?

The IUPAC name of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol (CID 163785274) is [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol.

What is the SMILES notation for [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol?

The canonical SMILES for [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol is CN(I)c1ccc(C2=CC(C(O)Nc3cccc(-c4nncn4C4CC4)c3)NC=C2)cn1.

What is the InChIKey of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol?

The InChIKey is MRZTWWBJHVKADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN7O/c1-30(24)21-8-5-17(13-26-21)15-9-10-25-20(12-15)23(32)28-18-4-2-3-16(11-18)22-29-27-14-31(22)19-6-7-19/h2-5,8-14,19-20,23,25,28,32H,6-7H2,1H3.

What are the key properties of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol?

[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol has a molecular weight of 541.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-[6-[iodo(methyl)amino]-3-pyridinyl]-1,2-dihydropyridin-2-yl]methanol is sourced from PubChem (CID 163785274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).