6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C29H47N7O2 — CID 46901623

About 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 46901623) has the molecular formula C29H47N7O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 46901623
• Molecular Formula: C29H47N7O2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.38
• IUPAC Name: 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32)
• InChIKey: VSKQPWCCYSFMOY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 46901623) is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1.

What is the InChIKey of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is VSKQPWCCYSFMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32).

What are the key properties of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 525.74 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 46901623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).