2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C27H21ClN8O — CID 75593275

About 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 75593275) has the molecular formula C27H21ClN8O and a molecular weight of 508.97 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• PubChem CID: 75593275
• Molecular Formula: C27H21ClN8O
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1ccc(N)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H21ClN8O/c1-16(34-25-20(24(30)32-15-33-25)13-12-18-11-10-17(29)14-31-18)26-35-22-9-5-8-21(28)23(22)27(37)36(26)19-6-3-2-4-7-19/h2-11,14-16H,29H2,1H3,(H3,30,32,33,34)/t16-/m0/s1
• InChIKey: UGJJMNPKJPAKIM-INIZCTEOSA-N
• XLogP: 3.96
• TPSA: 137.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 75593275) is 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(N)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The InChIKey is UGJJMNPKJPAKIM-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21ClN8O/c1-16(34-25-20(24(30)32-15-33-25)13-12-18-11-10-17(29)14-31-18)26-35-22-9-5-8-21(28)23(22)27(37)36(26)19-6-3-2-4-7-19/h2-11,14-16H,29H2,1H3,(H3,30,32,33,34)/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 508.97 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[2-(5-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 75593275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).