N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

C29H27F2N5O3 — CID 169037720

About N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 169037720) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 169037720
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(-c4ccc(F)cc4F)c3)ncnc2cc1OCCN1CCOCC1
• InChI: InChI=1S/C29H27F2N5O3/c1-2-28(37)35-26-16-23-25(17-27(26)39-13-10-36-8-11-38-12-9-36)32-18-33-29(23)34-21-5-3-4-19(14-21)22-7-6-20(30)15-24(22)31/h2-7,14-18H,1,8-13H2,(H,35,37)(H,32,33,34)
• InChIKey: PIHXBHJKEWYITA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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 N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide (CID 169037720) is N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(-c4ccc(F)cc4F)c3)ncnc2cc1OCCN1CCOCC1.

What is the InChIKey of N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?

The InChIKey is PIHXBHJKEWYITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-2-28(37)35-26-16-23-25(17-27(26)39-13-10-36-8-11-38-12-9-36)32-18-33-29(23)34-21-5-3-4-19(14-21)22-7-6-20(30)15-24(22)31/h2-7,14-18H,1,8-13H2,(H,35,37)(H,32,33,34).

What are the key properties of N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide?

N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 531.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169037720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).