2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one

C28H26N8O3 — CID 139327870

About 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one

2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one (PubChem CID 139327870) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one
• PubChem CID: 139327870
• Molecular Formula: C28H26N8O3
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one
• SMILES: Cc1nnc(-c2c(N)ncnc2NC(C)c2nc3cccc(C#CC(C)(C)O)c3c(=O)n2-c2ccccc2)o1
• InChI: InChI=1S/C28H26N8O3/c1-16(32-24-22(23(29)30-15-31-24)26-35-34-17(2)39-26)25-33-20-12-8-9-18(13-14-28(3,4)38)21(20)27(37)36(25)19-10-6-5-7-11-19/h5-12,15-16,38H,1-4H3,(H3,29,30,31,32)
• InChIKey: CVBDJWZBNUCVTR-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 157.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one (CID 139327870) is 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one is Cc1nnc(-c2c(N)ncnc2NC(C)c2nc3cccc(C#CC(C)(C)O)c3c(=O)n2-c2ccccc2)o1.

What is the InChIKey of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one?

The InChIKey is CVBDJWZBNUCVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-16(32-24-22(23(29)30-15-31-24)26-35-34-17(2)39-26)25-33-20-12-8-9-18(13-14-28(3,4)38)21(20)27(37)36(25)19-10-6-5-7-11-19/h5-12,15-16,38H,1-4H3,(H3,29,30,31,32).

What are the key properties of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one?

2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one has a molecular weight of 522.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 139327870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).