6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine

C29H33N7O3 — CID 117084289

About 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine

6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 117084289) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
• PubChem CID: 117084289
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
• SMILES: COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC
• InChI: InChI=1S/C29H33N7O3/c1-37-25-19-23-24(20-26(25)38-2)32-29(36-13-11-35(12-14-36)27-5-3-4-10-30-27)33-28(23)31-21-6-8-22(9-7-21)34-15-17-39-18-16-34/h3-10,19-20H,11-18H2,1-2H3,(H,31,32,33)
• InChIKey: PUGJDZUWMDZYML-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 88.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?

The IUPAC name of 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine (CID 117084289) is 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine.

What is the SMILES notation for 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?

The canonical SMILES for 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC.

What is the InChIKey of 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?

The InChIKey is PUGJDZUWMDZYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-37-25-19-23-24(20-26(25)38-2)32-29(36-13-11-35(12-14-36)27-5-3-4-10-30-27)33-28(23)31-21-6-8-22(9-7-21)34-15-17-39-18-16-34/h3-10,19-20H,11-18H2,1-2H3,(H,31,32,33).

What are the key properties of 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?

6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 527.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 117084289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).