2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one

C29H21F3N6O2 — CID 90236957

About 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one

2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one (PubChem CID 90236957) has the molecular formula C29H21F3N6O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one
• PubChem CID: 90236957
• Molecular Formula: C29H21F3N6O2
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one
• SMILES: COc1cc(F)cc(C#Cc2c(N)ncnc2NCCc2nc3c(F)ccc(F)c3c(=O)n2-c2ccccc2)c1
• InChI: InChI=1S/C29H21F3N6O2/c1-40-20-14-17(13-18(30)15-20)7-8-21-27(33)35-16-36-28(21)34-12-11-24-37-26-23(32)10-9-22(31)25(26)29(39)38(24)19-5-3-2-4-6-19/h2-6,9-10,13-16H,11-12H2,1H3,(H3,33,34,35,36)
• InChIKey: FXCXFRIZCUNATP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	4.24
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-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one (CID 90236957) is 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one is COc1cc(F)cc(C#Cc2c(N)ncnc2NCCc2nc3c(F)ccc(F)c3c(=O)n2-c2ccccc2)c1.

What is the InChIKey of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?

The InChIKey is FXCXFRIZCUNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O2/c1-40-20-14-17(13-18(30)15-20)7-8-21-27(33)35-16-36-28(21)34-12-11-24-37-26-23(32)10-9-22(31)25(26)29(39)38(24)19-5-3-2-4-6-19/h2-6,9-10,13-16H,11-12H2,1H3,(H3,33,34,35,36).

What are the key properties of 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one?

2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one has a molecular weight of 542.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90236957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).