N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

C24H22F3N5O4 — CID 66556108

About N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66556108) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 66556108
• Molecular Formula: C24H22F3N5O4
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(NC(=O)C=C)c(C(F)(F)F)c3)ncnc2cc1OCCOC
• InChI: InChI=1S/C24H22F3N5O4/c1-4-21(33)31-17-7-6-14(10-16(17)24(25,26)27)30-23-15-11-19(32-22(34)5-2)20(36-9-8-35-3)12-18(15)28-13-29-23/h4-7,10-13H,1-2,8-9H2,3H3,(H,31,33)(H,32,34)(H,28,29,30)
• InChIKey: PAWXHHDPFDLOAD-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 66556108) is N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(NC(=O)C=C)c(C(F)(F)F)c3)ncnc2cc1OCCOC.

What is the InChIKey of N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is PAWXHHDPFDLOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-4-21(33)31-17-7-6-14(10-16(17)24(25,26)27)30-23-15-11-19(32-22(34)5-2)20(36-9-8-35-3)12-18(15)28-13-29-23/h4-7,10-13H,1-2,8-9H2,3H3,(H,31,33)(H,32,34)(H,28,29,30).

What are the key properties of N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide?

N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 501.47 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66556108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).