1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one

C27H26ClFN4O — CID 167619378

About 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one

1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one (PubChem CID 167619378) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one
• PubChem CID: 167619378
• Molecular Formula: C27H26ClFN4O
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.18
• IUPAC Name: 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@]1(C)CCCN(C)C1
• InChI: InChI=1S/C27H26ClFN4O/c1-4-20(34)13-19-14-21-24(15-18(19)9-11-27(2)10-6-12-33(3)16-27)30-17-31-26(21)32-23-8-5-7-22(28)25(23)29/h4-5,7-8,14-15,17H,1,6,10,12-13,16H2,2-3H3,(H,30,31,32)/t27-/m0/s1
• InChIKey: MFHCZKNBMOPGNZ-MHZLTWQESA-N
• XLogP: 5.55
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one (CID 167619378) is 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one.

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

The canonical SMILES for 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one is C=CC(=O)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@]1(C)CCCN(C)C1.

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

The InChIKey is MFHCZKNBMOPGNZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-4-20(34)13-19-14-21-24(15-18(19)9-11-27(2)10-6-12-33(3)16-27)30-17-31-26(21)32-23-8-5-7-22(28)25(23)29/h4-5,7-8,14-15,17H,1,6,10,12-13,16H2,2-3H3,(H,30,31,32)/t27-/m0/s1.

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

1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one has a molecular weight of 476.98 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-2-fluoroanilino)-7-[2-[(3S)-1,3-dimethylpiperidin-3-yl]ethynyl]quinazolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 167619378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).