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

C32H34FN7O3S — CID 143748441

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

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol (PubChem CID 143748441) has the molecular formula C32H34FN7O3S and a molecular weight of 615.74 g/mol. Its IUPAC name is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol
• PubChem CID: 143748441
• Molecular Formula: C32H34FN7O3S
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.24
• IUPAC Name: 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol
• SMILES: [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CNCCS(C)(=O)=O)c4)cc23)ccc1NCc1cccc(F)c1
• InChI: InChI=1S/C32H34FN7O3S/c1-44(42,43)12-10-35-18-28(41)20-40-11-9-24(19-40)23-5-7-31-29(15-23)32(38-21-37-31)39-27-6-8-30(25(14-27)16-34)36-17-22-3-2-4-26(33)13-22/h2-9,11,13-16,19,21,28,34-36,41H,10,12,17-18,20H2,1H3,(H,37,38,39)/b34-16+
• InChIKey: XDFMNLRCDVGDGR-AABVJFSESA-N
• XLogP: 4.59
• TPSA: 145.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfonylethylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol (CID 143748441) is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol is [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CNCCS(C)(=O)=O)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-methylsulfonylethylamino)propan-2-ol?

The InChIKey is XDFMNLRCDVGDGR-AABVJFSESA-N. The full InChI is InChI=1S/C32H34FN7O3S/c1-44(42,43)12-10-35-18-28(41)20-40-11-9-24(19-40)23-5-7-31-29(15-23)32(38-21-37-31)39-27-6-8-30(25(14-27)16-34)36-17-22-3-2-4-26(33)13-22/h2-9,11,13-16,19,21,28,34-36,41H,10,12,17-18,20H2,1H3,(H,37,38,39)/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-methylsulfonylethylamino)propan-2-ol?

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-methylsulfonylethylamino)propan-2-ol has a molecular weight of 615.74 g/mol, XLogP of 4.59, 14 rotatable bonds, 5 hydrogen bond donors, and 10 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-methylsulfonylethylamino)propan-2-ol is sourced from PubChem (CID 143748441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).