6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C28H25F4N7O3 — CID 42606542

About 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 42606542) has the molecular formula C28H25F4N7O3 and a molecular weight of 583.55 g/mol. Its IUPAC name is 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 42606542
• Molecular Formula: C28H25F4N7O3
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.20
• IUPAC Name: 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: NC1=Nc2cc(F)ccc2CN1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C28H25F4N7O3/c29-20-6-1-17(2-7-20)15-39-27(40)36-26(38(28(39)41)14-18-3-9-22(10-4-18)42-24(31)32)34-11-12-37-16-19-5-8-21(30)13-23(19)35-25(37)33/h1-10,13,24H,11-12,14-16H2,(H2,33,35)(H,34,36,40)
• InChIKey: QYHGKOZWLLIXOC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 119.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 42606542) is 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is NC1=Nc2cc(F)ccc2CN1CCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC(F)F)cc1.

What is the InChIKey of 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is QYHGKOZWLLIXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O3/c29-20-6-1-17(2-7-20)15-39-27(40)36-26(38(28(39)41)14-18-3-9-22(10-4-18)42-24(31)32)34-11-12-37-16-19-5-8-21(30)13-23(19)35-25(37)33/h1-10,13,24H,11-12,14-16H2,(H2,33,35)(H,34,36,40).

What are the key properties of 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 583.55 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-amino-7-fluoro-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 42606542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).