1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

C32H34FN7O2 — CID 143748553

About 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (PubChem CID 143748553) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
• PubChem CID: 143748553
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
• SMILES: [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CN(C)CCO)c4)cc23)ccc1NCc1cccc(F)c1
• InChI: InChI=1S/C32H34FN7O2/c1-39(11-12-41)19-28(42)20-40-10-9-24(18-40)23-5-7-31-29(15-23)32(37-21-36-31)38-27-6-8-30(25(14-27)16-34)35-17-22-3-2-4-26(33)13-22/h2-10,13-16,18,21,28,34-35,41-42H,11-12,17,19-20H2,1H3,(H,36,37,38)/b34-16+
• InChIKey: PBVWSAOWBLJGTR-AABVJFSESA-N
• XLogP: 4.88
• TPSA: 122.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?

The IUPAC name of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (CID 143748553) is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol.

What is the SMILES notation for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol is [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CN(C)CCO)c4)cc23)ccc1NCc1cccc(F)c1.

What is the InChIKey of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?

The InChIKey is PBVWSAOWBLJGTR-AABVJFSESA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-39(11-12-41)19-28(42)20-40-10-9-24(18-40)23-5-7-31-29(15-23)32(37-21-36-31)38-27-6-8-30(25(14-27)16-34)35-17-22-3-2-4-26(33)13-22/h2-10,13-16,18,21,28,34-35,41-42H,11-12,17,19-20H2,1H3,(H,36,37,38)/b34-16+.

What are the key properties of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol has a molecular weight of 567.67 g/mol, XLogP of 4.88, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 143748553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).