N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C28H20F6N4O — CID 57434821

About N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 57434821) has the molecular formula C28H20F6N4O and a molecular weight of 542.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 57434821
• Molecular Formula: C28H20F6N4O
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: O=C(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1
• InChI: InChI=1S/C28H20F6N4O/c29-19-7-1-13(14-2-8-20-18(10-14)27(36-12-35-20)37-16-3-4-16)9-15(19)11-38(17-5-6-17)28(39)21-22(30)24(32)26(34)25(33)23(21)31/h1-2,7-10,12,16-17H,3-6,11H2,(H,35,36,37)
• InChIKey: UNHQHVZNOBZOAQ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 57434821) is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is O=C(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is UNHQHVZNOBZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O/c29-19-7-1-13(14-2-8-20-18(10-14)27(36-12-35-20)37-16-3-4-16)9-15(19)11-38(17-5-6-17)28(39)21-22(30)24(32)26(34)25(33)23(21)31/h1-2,7-10,12,16-17H,3-6,11H2,(H,35,36,37).

What are the key properties of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 542.48 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 57434821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).