3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide

C27H22N8O2 — CID 121260162

About 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121260162) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 121260162
• Molecular Formula: C27H22N8O2
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1
• InChI: InChI=1S/C27H22N8O2/c1-17(32-26(36)24-25(28)30-14-13-29-24)23-22(19-7-4-3-5-8-19)27(37)35-20(9-6-10-21(35)33-23)12-11-18-15-31-34(2)16-18/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m0/s1
• InChIKey: BCAVAJLXESAKCH-KRWDZBQOSA-N
• XLogP: 2.36
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	2.36
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 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide (CID 121260162) is 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is BCAVAJLXESAKCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-17(32-26(36)24-25(28)30-14-13-29-24)23-22(19-7-4-3-5-8-19)27(37)35-20(9-6-10-21(35)33-23)12-11-18-15-31-34(2)16-18/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121260162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).