N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine

C29H29ClFN5O3 — CID 87560850

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine (PubChem CID 87560850) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine
• PubChem CID: 87560850
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine
• SMILES: CC(ON1CC1c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N1CCOCC1
• InChI: InChI=1S/C29H29ClFN5O3/c1-19(35-9-11-37-12-10-35)39-36-16-27(36)21-5-7-26-24(14-21)29(33-18-32-26)34-23-6-8-28(25(30)15-23)38-17-20-3-2-4-22(31)13-20/h2-8,13-15,18-19,27H,9-12,16-17H2,1H3,(H,32,33,34)
• InChIKey: RBHNMMDOROBQGF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine (CID 87560850) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine is CC(ON1CC1c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N1CCOCC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine?

The InChIKey is RBHNMMDOROBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-19(35-9-11-37-12-10-35)39-36-16-27(36)21-5-7-26-24(14-21)29(33-18-32-26)34-23-6-8-28(25(30)15-23)38-17-20-3-2-4-22(31)13-20/h2-8,13-15,18-19,27H,9-12,16-17H2,1H3,(H,32,33,34).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine has a molecular weight of 550.03 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(1-morpholin-4-ylethoxy)aziridin-2-yl]quinazolin-4-amine is sourced from PubChem (CID 87560850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).