N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

C27H20ClF2N7O2 — CID 155524215

About N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155524215) has the molecular formula C27H20ClF2N7O2 and a molecular weight of 547.95 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155524215
• Molecular Formula: C27H20ClF2N7O2
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.13
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1
• InChI: InChI=1S/C27H20ClF2N7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-6-7-22(30)21(28)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-4-3-5-17(29)8-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33)
• InChIKey: IWDPHKMXZATXEI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (CID 155524215) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is IWDPHKMXZATXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-6-7-22(30)21(28)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-4-3-5-17(29)8-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 547.95 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155524215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).