N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine

C29H27ClFN5O3S — CID 25176913

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine (PubChem CID 25176913) has the molecular formula C29H27ClFN5O3S and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
• PubChem CID: 25176913
• Molecular Formula: C29H27ClFN5O3S
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.15
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)[nH]1
• InChI: InChI=1S/C29H27ClFN5O3S/c1-40(37,38)12-11-32-16-23-6-9-26(35-23)20-5-8-27-24(14-20)29(34-18-33-27)36-22-7-10-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32,35H,11-12,16-17H2,1H3,(H,33,34,36)
• InChIKey: FSNJTTVADOTNBL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine (CID 25176913) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)[nH]1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine?

The InChIKey is FSNJTTVADOTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3S/c1-40(37,38)12-11-32-16-23-6-9-26(35-23)20-5-8-27-24(14-20)29(34-18-33-27)36-22-7-10-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32,35H,11-12,16-17H2,1H3,(H,33,34,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine has a molecular weight of 580.09 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine is sourced from PubChem (CID 25176913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).