3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

C33H25N7O2 — CID 157479216

About 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (PubChem CID 157479216) has the molecular formula C33H25N7O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 157479216
• Molecular Formula: C33H25N7O2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)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#Cc3ccccc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H25N7O2/c1-21(37-32(41)29-30(34)36-20-27(38-29)25-16-9-19-35-25)31-39-26-15-8-12-23(18-17-22-10-4-2-5-11-22)28(26)33(42)40(31)24-13-6-3-7-14-24/h2-8,10-16,19-21H,9H2,1H3,(H2,34,36)(H,37,41)/t21-/m1/s1
• InChIKey: BVYQDFBOQHQENE-OAQYLSRUSA-N
• XLogP: 4.46
• TPSA: 128.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.46
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 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide (CID 157479216) is 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)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#Cc3ccccc3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is BVYQDFBOQHQENE-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H25N7O2/c1-21(37-32(41)29-30(34)36-20-27(38-29)25-16-9-19-35-25)31-39-26-15-8-12-23(18-17-22-10-4-2-5-11-22)28(26)33(42)40(31)24-13-6-3-7-14-24/h2-8,10-16,19-21H,9H2,1H3,(H2,34,36)(H,37,41)/t21-/m1/s1.

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

3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 157479216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).