1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol

C31H35N7O2S — CID 172600843

About 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol

1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol (PubChem CID 172600843) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 172600843
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(N(O)SN5CCCCC5)cc4)cc23)ccc2c1cnn2CC(C)(C)O
• InChI: InChI=1S/C31H35N7O2S/c1-21-25(11-12-28-27(21)19-34-37(28)20-31(2,3)39)30-26-17-29(33-18-22(26)13-14-32-30)35-23-7-9-24(10-8-23)38(40)41-36-15-5-4-6-16-36/h7-14,17-19,39-40H,4-6,15-16,20H2,1-3H3,(H,33,35)
• InChIKey: KCPXRIZVYNFODG-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 102.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol (CID 172600843) is 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol is Cc1c(-c2nccc3cnc(Nc4ccc(N(O)SN5CCCCC5)cc4)cc23)ccc2c1cnn2CC(C)(C)O.

What is the InChIKey of 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is KCPXRIZVYNFODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-21-25(11-12-28-27(21)19-34-37(28)20-31(2,3)39)30-26-17-29(33-18-22(26)13-14-32-30)35-23-7-9-24(10-8-23)38(40)41-36-15-5-4-6-16-36/h7-14,17-19,39-40H,4-6,15-16,20H2,1-3H3,(H,33,35).

What are the key properties of 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol?

1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 569.74 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 172600843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).