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

C26H18Cl2N8O — CID 90232572

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

2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one (PubChem CID 90232572) has the molecular formula C26H18Cl2N8O and a molecular weight of 529.39 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
• PubChem CID: 90232572
• Molecular Formula: C26H18Cl2N8O
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
• SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C26H18Cl2N8O/c1-15(34-24-19(23(29)32-14-33-24)9-8-17-13-30-10-11-31-17)25-35-21-7-3-6-20(28)22(21)26(37)36(25)18-5-2-4-16(27)12-18/h2-7,10-15H,1H3,(H3,29,32,33,34)/t15-/m0/s1
• InChIKey: RUCWAOMWOLHDQI-HNNXBMFYSA-N
• XLogP: 4.43
• 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	529.39
LogP ≤ 5	4.43
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-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one (CID 90232572) is 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1.

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

The InChIKey is RUCWAOMWOLHDQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H18Cl2N8O/c1-15(34-24-19(23(29)32-14-33-24)9-8-17-13-30-10-11-31-17)25-35-21-7-3-6-20(28)22(21)26(37)36(25)18-5-2-4-16(27)12-18/h2-7,10-15H,1H3,(H3,29,32,33,34)/t15-/m0/s1.

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

2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one has a molecular weight of 529.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 90232572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).