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

C24H24Cl2FN5O2 — CID 167487570

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

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167487570) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 167487570
• Molecular Formula: C24H24Cl2FN5O2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN(C)C)C1
• InChI: InChI=1S/C24H24Cl2FN5O2/c1-4-21(33)32-11-14(12-32)15-9-16-19(10-20(15)34-8-7-31(2)3)28-13-29-24(16)30-18-6-5-17(25)22(26)23(18)27/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3,(H,28,29,30)
• InChIKey: ISULQIMOORAQOQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 167487570) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCCN(C)C)C1.

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

The InChIKey is ISULQIMOORAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-4-21(33)32-11-14(12-32)15-9-16-19(10-20(15)34-8-7-31(2)3)28-13-29-24(16)30-18-6-5-17(25)22(26)23(18)27/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3,(H,28,29,30).

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

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 504.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).