N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C31H33ClFN5O3 — CID 10460817

About N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 10460817) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 10460817
• Molecular Formula: C31H33ClFN5O3
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(/C(C)=N/OCc4ccc(F)cc4Cl)cc3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H33ClFN5O3/c1-21(37-41-19-23-6-9-24(33)16-27(23)32)22-7-10-25(11-8-22)36-31-26-17-29(39-2)30(18-28(26)34-20-35-31)40-15-5-14-38-12-3-4-13-38/h6-11,16-18,20H,3-5,12-15,19H2,1-2H3,(H,34,35,36)/b37-21+
• InChIKey: FVXDDSWCNFYYLV-FDALDRLYSA-N
• XLogP: 6.98
• TPSA: 81.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 10460817) is N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(/C(C)=N/OCc4ccc(F)cc4Cl)cc3)ncnc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is FVXDDSWCNFYYLV-FDALDRLYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-21(37-41-19-23-6-9-24(33)16-27(23)32)22-7-10-25(11-8-22)36-31-26-17-29(39-2)30(18-28(26)34-20-35-31)40-15-5-14-38-12-3-4-13-38/h6-11,16-18,20H,3-5,12-15,19H2,1-2H3,(H,34,35,36)/b37-21+.

What are the key properties of N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 578.09 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 10460817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).