3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol

C28H26N8O — CID 137286954

About 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol

3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 137286954) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 137286954
• Molecular Formula: C28H26N8O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.22
• IUPAC Name: 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H26N8O/c1-16(2)9-25(37)32-19-10-18(12-29-13-19)17-6-7-23-20(11-17)27(36-35-23)28-33-24-15-30-14-21(26(24)34-28)22-5-3-4-8-31-22/h3-8,10-16,25,32,37H,9H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: KRTILCCYZQFBQV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 137286954) is 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol is CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol?

The InChIKey is KRTILCCYZQFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c1-16(2)9-25(37)32-19-10-18(12-29-13-19)17-6-7-23-20(11-17)27(36-35-23)28-33-24-15-30-14-21(26(24)34-28)22-5-3-4-8-31-22/h3-8,10-16,25,32,37H,9H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol?

3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 490.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-[3-(7-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 137286954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).