2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one

C26H18ClFN8O — CID 90232998

About 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (PubChem CID 90232998) has the molecular formula C26H18ClFN8O and a molecular weight of 512.94 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
• PubChem CID: 90232998
• Molecular Formula: C26H18ClFN8O
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
• SMILES: CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C26H18ClFN8O/c1-15(34-24-20(23(29)32-14-33-24)7-6-18-13-30-9-10-31-18)25-35-22-8-5-17(28)12-21(22)26(37)36(25)19-4-2-3-16(27)11-19/h2-5,8-15H,1H3,(H3,29,32,33,34)
• InChIKey: OOQBXTODANJGGH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (CID 90232998) is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1.

What is the InChIKey of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

The InChIKey is OOQBXTODANJGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN8O/c1-15(34-24-20(23(29)32-14-33-24)7-6-18-13-30-9-10-31-18)25-35-22-8-5-17(28)12-21(22)26(37)36(25)19-4-2-3-16(27)11-19/h2-5,8-15H,1H3,(H3,29,32,33,34).

What are the key properties of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one has a molecular weight of 512.94 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is sourced from PubChem (CID 90232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).