3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

C30H22N8O2S — CID 118031960

About 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (PubChem CID 118031960) has the molecular formula C30H22N8O2S and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 118031960
• Molecular Formula: C30H22N8O2S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(C2=CCC=N2)cnc1N)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H22N8O2S/c1-18(35-29(39)26-27(31)34-16-24(36-26)22-11-6-14-33-22)28-37-23-10-5-7-19(12-13-21-15-32-17-41-21)25(23)30(40)38(28)20-8-3-2-4-9-20/h2-5,7-11,14-18H,6H2,1H3,(H2,31,34)(H,35,39)/t18-/m0/s1
• InChIKey: AVDMREVWVNPKRN-SFHVURJKSA-N
• XLogP: 3.92
• TPSA: 141.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (CID 118031960) is 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C2=CCC=N2)cnc1N)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The InChIKey is AVDMREVWVNPKRN-SFHVURJKSA-N. The full InChI is InChI=1S/C30H22N8O2S/c1-18(35-29(39)26-27(31)34-16-24(36-26)22-11-6-14-33-22)28-37-23-10-5-7-19(12-13-21-15-32-17-41-21)25(23)30(40)38(28)20-8-3-2-4-9-20/h2-5,7-11,14-18H,6H2,1H3,(H2,31,34)(H,35,39)/t18-/m0/s1.

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

3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118031960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).