N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal

C26H30Cl2FN5O3 — CID 167488003

About N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal

N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal (PubChem CID 167488003) has the molecular formula C26H30Cl2FN5O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal.

Molecular Properties

• Compound Name: N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal
• PubChem CID: 167488003
• Molecular Formula: C26H30Cl2FN5O3
• Molecular Weight: 550.46 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal
• SMILES: C=CC=O.CNC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN(C)C)C1
• InChI: InChI=1S/C23H26Cl2FN5O2.C3H4O/c1-27-13-8-14(9-13)33-20-10-15-18(11-19(20)32-7-6-31(2)3)28-12-29-23(15)30-17-5-4-16(24)21(25)22(17)26;1-2-3-4/h4-5,10-14,27H,6-9H2,1-3H3,(H,28,29,30);2-3H,1H2
• InChIKey: CGKFULMRRPWILJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal?

The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal (CID 167488003) is N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal.

What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal?

The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal is C=CC=O.CNC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN(C)C)C1.

What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal?

The InChIKey is CGKFULMRRPWILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O2.C3H4O/c1-27-13-8-14(9-13)33-20-10-15-18(11-19(20)32-7-6-31(2)3)28-12-29-23(15)30-17-5-4-16(24)21(25)22(17)26;1-2-3-4/h4-5,10-14,27H,6-9H2,1-3H3,(H,28,29,30);2-3H,1H2.

What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal?

N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal has a molecular weight of 550.46 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal is sourced from PubChem (CID 167488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).