3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide

C26H22N8O2 — CID 121259472

About 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121259472) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 121259472
• Molecular Formula: C26H22N8O2
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.19
• IUPAC Name: 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nccnc1N)c1cn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H22N8O2/c1-17(31-25(35)22-24(27)29-12-11-28-22)21-16-33-13-10-19(9-8-18-14-30-32(2)15-18)23(33)26(36)34(21)20-6-4-3-5-7-20/h3-7,10-17H,1-2H3,(H2,27,29)(H,31,35)/t17-/m0/s1
• InChIKey: TUWOHQTXRJJYQU-KRWDZBQOSA-N
• XLogP: 2.09
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	2.09
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-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide (CID 121259472) is 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1cn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is TUWOHQTXRJJYQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-17(31-25(35)22-24(27)29-12-11-28-22)21-16-33-13-10-19(9-8-18-14-30-32(2)15-18)23(33)26(36)34(21)20-6-4-3-5-7-20/h3-7,10-17H,1-2H3,(H2,27,29)(H,31,35)/t17-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 2.09, 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-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121259472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).