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

C29H22ClN7O2 — CID 90232962

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

2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90232962) has the molecular formula C29H22ClN7O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• PubChem CID: 90232962
• Molecular Formula: C29H22ClN7O2
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
• SMILES: CC(=O)c1cccnc1C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H22ClN7O2/c1-17(28-36-24-12-6-11-22(30)25(24)29(39)37(28)19-8-4-3-5-9-19)35-27-21(26(31)33-16-34-27)13-14-23-20(18(2)38)10-7-15-32-23/h3-12,15-17H,1-2H3,(H3,31,33,34,35)/t17-/m0/s1
• InChIKey: GLHSGCORFIWASA-KRWDZBQOSA-N
• XLogP: 4.58
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	4.58
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-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90232962) is 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is CC(=O)c1cccnc1C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.

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

The InChIKey is GLHSGCORFIWASA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22ClN7O2/c1-17(28-36-24-12-6-11-22(30)25(24)29(39)37(28)19-8-4-3-5-9-19)35-27-21(26(31)33-16-34-27)13-14-23-20(18(2)38)10-7-15-32-23/h3-12,15-17H,1-2H3,(H3,31,33,34,35)/t17-/m0/s1.

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

2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 536.00 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).