N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine

C32H32ClFN6O2 — CID 25176978

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine (PubChem CID 25176978) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine
• PubChem CID: 25176978
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CNCCN6CCOCC6)c5)cc34)cc2Cl)c1
• InChI: InChI=1S/C32H32ClFN6O2/c33-29-17-26(4-7-31(29)42-21-23-2-1-3-25(34)16-23)38-32-28-18-27(5-6-30(28)36-22-37-32)40-10-8-24(20-40)19-35-9-11-39-12-14-41-15-13-39/h1-8,10,16-18,20,22,35H,9,11-15,19,21H2,(H,36,37,38)
• InChIKey: SCMZLOXWPMDILM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 76.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	5.96
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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine (CID 25176978) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CNCCN6CCOCC6)c5)cc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine?

The InChIKey is SCMZLOXWPMDILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c33-29-17-26(4-7-31(29)42-21-23-2-1-3-25(34)16-23)38-32-28-18-27(5-6-30(28)36-22-37-32)40-10-8-24(20-40)19-35-9-11-39-12-14-41-15-13-39/h1-8,10,16-18,20,22,35H,9,11-15,19,21H2,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine has a molecular weight of 587.10 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(2-morpholin-4-ylethylamino)methyl]pyrrol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 25176978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).