2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one

C27H20ClFN8O — CID 90253812

About 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one (PubChem CID 90253812) has the molecular formula C27H20ClFN8O and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
• PubChem CID: 90253812
• Molecular Formula: C27H20ClFN8O
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
• SMILES: Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3cnccn3)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C27H20ClFN8O/c1-15-10-17(29)12-19(11-15)37-26(36-22-5-3-4-21(28)23(22)27(37)38)16(2)35-25-20(24(30)33-14-34-25)7-6-18-13-31-8-9-32-18/h3-5,8-14,16H,1-2H3,(H3,30,33,34,35)
• InChIKey: FLGBZNWJETYSAF-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	4.22
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]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one (CID 90253812) is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one is Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3cnccn3)nc3cccc(Cl)c3c2=O)c1.

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

The InChIKey is FLGBZNWJETYSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN8O/c1-15-10-17(29)12-19(11-15)37-26(36-22-5-3-4-21(28)23(22)27(37)38)16(2)35-25-20(24(30)33-14-34-25)7-6-18-13-31-8-9-32-18/h3-5,8-14,16H,1-2H3,(H3,30,33,34,35).

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

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one has a molecular weight of 526.96 g/mol, XLogP of 4.22, 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]-5-chloro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 90253812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).