[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol

C28H31N7O — CID 123486018

About [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol

[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol (PubChem CID 123486018) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol
• PubChem CID: 123486018
• Molecular Formula: C28H31N7O
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.26
• IUPAC Name: [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol
• SMILES: CC(C)N1CCc2ncc(-c3ccnc(C(O)Nc4cccc(-c5nncn5C5CC5)c4)c3)cc2C1
• InChI: InChI=1S/C28H31N7O/c1-18(2)34-11-9-25-22(16-34)12-21(15-30-25)19-8-10-29-26(14-19)28(36)32-23-5-3-4-20(13-23)27-33-31-17-35(27)24-6-7-24/h3-5,8,10,12-15,17-18,24,28,32,36H,6-7,9,11,16H2,1-2H3
• InChIKey: VXECCGIQYXGRPQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol?

The IUPAC name of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol (CID 123486018) is [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol.

What is the SMILES notation for [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol?

The canonical SMILES for [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol is CC(C)N1CCc2ncc(-c3ccnc(C(O)Nc4cccc(-c5nncn5C5CC5)c4)c3)cc2C1.

What is the InChIKey of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol?

The InChIKey is VXECCGIQYXGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-18(2)34-11-9-25-22(16-34)12-21(15-30-25)19-8-10-29-26(14-19)28(36)32-23-5-3-4-20(13-23)27-33-31-17-35(27)24-6-7-24/h3-5,8,10,12-15,17-18,24,28,32,36H,6-7,9,11,16H2,1-2H3.

What are the key properties of [3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol?

[3-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-[4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol has a molecular weight of 481.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 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-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 123486018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).