2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C28H22ClN7O — CID 90236203

About 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90236203) has the molecular formula C28H22ClN7O and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• PubChem CID: 90236203
• Molecular Formula: C28H22ClN7O
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• SMILES: Cc1ccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1
• InChI: InChI=1S/C28H22ClN7O/c1-18-10-11-19(32-16-18)12-13-21-26(30)33-17-34-27(21)31-15-14-24-35-23-9-5-8-22(29)25(23)28(37)36(24)20-6-3-2-4-7-20/h2-11,16-17H,14-15H2,1H3,(H3,30,31,33,34)
• InChIKey: OYYMZKZHSBQUKA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	4.17
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-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90236203) is 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is Cc1ccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)nc1.

What is the InChIKey of 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The InChIKey is OYYMZKZHSBQUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O/c1-18-10-11-19(32-16-18)12-13-21-26(30)33-17-34-27(21)31-15-14-24-35-23-9-5-8-22(29)25(23)28(37)36(24)20-6-3-2-4-7-20/h2-11,16-17H,14-15H2,1H3,(H3,30,31,33,34).

What are the key properties of 2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

2-[2-[[6-amino-5-[2-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 507.99 g/mol, XLogP of 4.17, 5 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-(5-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90236203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).