2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H23N9O2 — CID 121259530

About 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259530) has the molecular formula C28H23N9O2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259530
• Molecular Formula: C28H23N9O2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H23N9O2/c1-18(32-27(38)23-25(29)33-36-13-6-12-30-26(23)36)22-17-35-14-11-20(10-9-19-15-31-34(2)16-19)24(35)28(39)37(22)21-7-4-3-5-8-21/h3-8,11-18H,1-2H3,(H2,29,33)(H,32,38)/t18-/m1/s1
• InChIKey: ORJCPCNKKZDEBM-GOSISDBHSA-N
• XLogP: 2.34
• TPSA: 129.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	2.34
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 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259530) is 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ORJCPCNKKZDEBM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H23N9O2/c1-18(32-27(38)23-25(29)33-36-13-6-12-30-26(23)36)22-17-35-14-11-20(10-9-19-15-31-34(2)16-19)24(35)28(39)37(22)21-7-4-3-5-8-21/h3-8,11-18H,1-2H3,(H2,29,33)(H,32,38)/t18-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).