3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide

C30H23N9O2S — CID 118033314

About 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide

3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide (PubChem CID 118033314) has the molecular formula C30H23N9O2S and a molecular weight of 573.64 g/mol. Its IUPAC name is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide
• PubChem CID: 118033314
• Molecular Formula: C30H23N9O2S
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.17
• IUPAC Name: 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(-c2cscn2)cnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H23N9O2S/c1-18(35-29(40)26-27(31)32-14-23(36-26)24-16-42-17-33-24)28-37-22-10-6-7-20(12-11-19-13-34-38(2)15-19)25(22)30(41)39(28)21-8-4-3-5-9-21/h3-10,13-18H,1-2H3,(H2,31,32)(H,35,40)
• InChIKey: ZTGLYGAKIHUYAP-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 146.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide (CID 118033314) is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2cscn2)cnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide?

The InChIKey is ZTGLYGAKIHUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N9O2S/c1-18(35-29(40)26-27(31)32-14-23(36-26)24-16-42-17-33-24)28-37-22-10-6-7-20(12-11-19-13-34-38(2)15-19)25(22)30(41)39(28)21-8-4-3-5-9-21/h3-10,13-18H,1-2H3,(H2,31,32)(H,35,40).

What are the key properties of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide?

3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 573.64 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118033314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).