(E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide

C32H34ClFN6O6 — CID 89385926

About (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide

(E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 89385926) has the molecular formula C32H34ClFN6O6 and a molecular weight of 653.11 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 89385926
• Molecular Formula: C32H34ClFN6O6
• Molecular Weight: 653.11 g/mol
• Exact Mass: 652.22
• IUPAC Name: (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCN
• InChI: InChI=1S/C32H34ClFN6O6/c1-43-29-16-21(2-8-28(29)46-19-31(42)36-11-13-45-15-14-44-12-10-35)3-9-30(41)39-22-5-7-27-24(17-22)32(38-20-37-27)40-23-4-6-26(34)25(33)18-23/h2-9,16-18,20H,10-15,19,35H2,1H3,(H,36,42)(H,39,41)(H,37,38,40)/b9-3+
• InChIKey: GVPJJCCZJBAFDH-YCRREMRBSA-N
• XLogP: 4.31
• TPSA: 158.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.11
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 89385926) is (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1OCC(=O)NCCOCCOCCN.

What is the InChIKey of (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The InChIKey is GVPJJCCZJBAFDH-YCRREMRBSA-N. The full InChI is InChI=1S/C32H34ClFN6O6/c1-43-29-16-21(2-8-28(29)46-19-31(42)36-11-13-45-15-14-44-12-10-35)3-9-30(41)39-22-5-7-27-24(17-22)32(38-20-37-27)40-23-4-6-26(34)25(33)18-23/h2-9,16-18,20H,10-15,19,35H2,1H3,(H,36,42)(H,39,41)(H,37,38,40)/b9-3+.

What are the key properties of (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

(E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 653.11 g/mol, XLogP of 4.31, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]-3-methoxyphenyl]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 89385926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).