(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide

C30H30ClFN6O3 — CID 11556041

About (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 11556041) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 11556041
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.21
• IUPAC Name: (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C30H30ClFN6O3/c1-38(2)14-4-7-28(39)33-13-12-29(40)36-22-8-10-26-24(16-22)30(35-19-34-26)37-23-9-11-27(25(31)17-23)41-18-20-5-3-6-21(32)15-20/h3-11,15-17,19H,12-14,18H2,1-2H3,(H,33,39)(H,36,40)(H,34,35,37)/b7-4+
• InChIKey: KPKOHOJBAAXPNF-QPJJXVBHSA-N
• XLogP: 5.31
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide (CID 11556041) is (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is KPKOHOJBAAXPNF-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-38(2)14-4-7-28(39)33-13-12-29(40)36-22-8-10-26-24(16-22)30(35-19-34-26)37-23-9-11-27(25(31)17-23)41-18-20-5-3-6-21(32)15-20/h3-11,15-17,19H,12-14,18H2,1-2H3,(H,33,39)(H,36,40)(H,34,35,37)/b7-4+.

What are the key properties of (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 577.06 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).