2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one

C28H19F4N7O — CID 90232557

About 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 90232557) has the molecular formula C28H19F4N7O and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 90232557
• Molecular Formula: C28H19F4N7O
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one
• SMILES: CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H19F4N7O/c1-16(37-25-20(24(33)35-15-36-25)13-12-18-11-10-17(29)14-34-18)26-38-22-9-5-8-21(28(30,31)32)23(22)27(40)39(26)19-6-3-2-4-7-19/h2-11,14-16H,1H3,(H3,33,35,36,37)
• InChIKey: KBBFOVHHZKHJAA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one (CID 90232557) is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one?

The InChIKey is KBBFOVHHZKHJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N7O/c1-16(37-25-20(24(33)35-15-36-25)13-12-18-11-10-17(29)14-34-18)26-38-22-9-5-8-21(28(30,31)32)23(22)27(40)39(26)19-6-3-2-4-7-19/h2-11,14-16H,1H3,(H3,33,35,36,37).

What are the key properties of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one?

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 545.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-phenyl-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90232557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).