6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine

C29H34N6O3 — CID 151539088

About 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine

6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine (PubChem CID 151539088) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine
• PubChem CID: 151539088
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine
• SMILES: COc1ccc2nc(-c3cccc(OCCCN4CCOCC4)c3)nc(NC3CCc4[nH]ncc4C3)c2c1
• InChI: InChI=1S/C29H34N6O3/c1-36-23-7-9-27-25(18-23)29(31-22-6-8-26-21(16-22)19-30-34-26)33-28(32-27)20-4-2-5-24(17-20)38-13-3-10-35-11-14-37-15-12-35/h2,4-5,7,9,17-19,22H,3,6,8,10-16H2,1H3,(H,30,34)(H,31,32,33)
• InChIKey: PYBVWUWRFIDDTL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine?

The IUPAC name of 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine (CID 151539088) is 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine.

What is the SMILES notation for 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine?

The canonical SMILES for 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine is COc1ccc2nc(-c3cccc(OCCCN4CCOCC4)c3)nc(NC3CCc4[nH]ncc4C3)c2c1.

What is the InChIKey of 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine?

The InChIKey is PYBVWUWRFIDDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-36-23-7-9-27-25(18-23)29(31-22-6-8-26-21(16-22)19-30-34-26)33-28(32-27)20-4-2-5-24(17-20)38-13-3-10-35-11-14-37-15-12-35/h2,4-5,7,9,17-19,22H,3,6,8,10-16H2,1H3,(H,30,34)(H,31,32,33).

What are the key properties of 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine?

6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine has a molecular weight of 514.63 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 151539088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).