1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one

C26H28ClFN4O2 — CID 142693643

About 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one

1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one (PubChem CID 142693643) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
• PubChem CID: 142693643
• Molecular Formula: C26H28ClFN4O2
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
• SMILES: CCN(CC)CC=CC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C26H28ClFN4O2/c1-3-32(4-2)11-5-6-24(33)20-13-19-23(14-25(20)34-15-17-7-8-17)29-16-30-26(19)31-18-9-10-22(28)21(27)12-18/h5-6,9-10,12-14,16-17H,3-4,7-8,11,15H2,1-2H3,(H,29,30,31)
• InChIKey: XFQMOIRKIOLYNO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one?

The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one (CID 142693643) is 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one?

The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one is CCN(CC)CC=CC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one?

The InChIKey is XFQMOIRKIOLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-3-32(4-2)11-5-6-24(33)20-13-19-23(14-25(20)34-15-17-7-8-17)29-16-30-26(19)31-18-9-10-22(28)21(27)12-18/h5-6,9-10,12-14,16-17H,3-4,7-8,11,15H2,1-2H3,(H,29,30,31).

What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one?

1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one has a molecular weight of 482.99 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one is sourced from PubChem (CID 142693643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).