1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one

C27H28Cl2FN5O3 — CID 167487652

About 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167487652) has the molecular formula C27H28Cl2FN5O3 and a molecular weight of 560.46 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 167487652
• Molecular Formula: C27H28Cl2FN5O3
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCCN2CCOCC2)C1
• InChI: InChI=1S/C27H28Cl2FN5O3/c1-2-24(36)35-14-17(15-35)18-12-19-22(13-23(18)38-9-3-6-34-7-10-37-11-8-34)31-16-32-27(19)33-21-5-4-20(28)25(29)26(21)30/h2,4-5,12-13,16-17H,1,3,6-11,14-15H2,(H,31,32,33)
• InChIKey: VHACTDSXJKRFKQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 167487652) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCCN2CCOCC2)C1.

What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is VHACTDSXJKRFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN5O3/c1-2-24(36)35-14-17(15-35)18-12-19-22(13-23(18)38-9-3-6-34-7-10-37-11-8-34)31-16-32-27(19)33-21-5-4-20(28)25(29)26(21)30/h2,4-5,12-13,16-17H,1,3,6-11,14-15H2,(H,31,32,33).

What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 560.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).