N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide

C24H25ClFN5O2 — CID 78160786

About N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 78160786) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
• PubChem CID: 78160786
• Molecular Formula: C24H25ClFN5O2
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.17
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC1CCN(C)CC1
• InChI: InChI=1S/C24H25ClFN5O2/c1-31-9-7-15(8-10-31)3-6-23(32)30-21-12-17-20(13-22(21)33-2)27-14-28-24(17)29-16-4-5-19(26)18(25)11-16/h3-6,11-15H,7-10H2,1-2H3,(H,30,32)(H,27,28,29)
• InChIKey: YBBVWUHLNFVOSO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide (CID 78160786) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC1CCN(C)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide?

The InChIKey is YBBVWUHLNFVOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-31-9-7-15(8-10-31)3-6-23(32)30-21-12-17-20(13-22(21)33-2)27-14-28-24(17)29-16-4-5-19(26)18(25)11-16/h3-6,11-15H,7-10H2,1-2H3,(H,30,32)(H,27,28,29).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 469.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 78160786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).