N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide

C31H32ClFN4O3S2 — CID 135236786

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide (PubChem CID 135236786) has the molecular formula C31H32ClFN4O3S2 and a molecular weight of 627.21 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide
• PubChem CID: 135236786
• Molecular Formula: C31H32ClFN4O3S2
• Molecular Weight: 627.21 g/mol
• Exact Mass: 626.16
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide
• SMILES: CCCC(C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC)C1CSSC1
• InChI: InChI=1S/C31H32ClFN4O3S2/c1-3-6-23(20-16-41-42-17-20)31(38)37-27-13-24-26(14-29(27)39-4-2)34-18-35-30(24)36-22-9-10-28(25(32)12-22)40-15-19-7-5-8-21(33)11-19/h5,7-14,18,20,23H,3-4,6,15-17H2,1-2H3,(H,37,38)(H,34,35,36)
• InChIKey: NMDCHZUJYVEXDV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.21
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide (CID 135236786) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide is CCCC(C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC)C1CSSC1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide?

The InChIKey is NMDCHZUJYVEXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O3S2/c1-3-6-23(20-16-41-42-17-20)31(38)37-27-13-24-26(14-29(27)39-4-2)34-18-35-30(24)36-22-9-10-28(25(32)12-22)40-15-19-7-5-8-21(33)11-19/h5,7-14,18,20,23H,3-4,6,15-17H2,1-2H3,(H,37,38)(H,34,35,36).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide has a molecular weight of 627.21 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-2-(dithiolan-4-yl)pentanamide is sourced from PubChem (CID 135236786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).