1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C25H27F4N5O3 — CID 123594560

About 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 123594560) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 123594560
• Molecular Formula: C25H27F4N5O3
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
• SMILES: COc1cc2c(N)nc(N3CCN(C(=O)CCc4ccc(C(F)(F)F)cc4)CC3C)nc2c(F)c1OC
• InChI: InChI=1S/C25H27F4N5O3/c1-14-13-33(19(35)9-6-15-4-7-16(8-5-15)25(27,28)29)10-11-34(14)24-31-21-17(23(30)32-24)12-18(36-2)22(37-3)20(21)26/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3,(H2,30,31,32)
• InChIKey: FCVABTMFTCWGBF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 123594560) is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)CCc4ccc(C(F)(F)F)cc4)CC3C)nc2c(F)c1OC.

What is the InChIKey of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is FCVABTMFTCWGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c1-14-13-33(19(35)9-6-15-4-7-16(8-5-15)25(27,28)29)10-11-34(14)24-31-21-17(23(30)32-24)12-18(36-2)22(37-3)20(21)26/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3,(H2,30,31,32).

What are the key properties of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 521.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 123594560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).