2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H21N11O2 — CID 121259668

About 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259668) has the molecular formula C26H21N11O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259668
• Molecular Formula: C26H21N11O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21N11O2/c1-15(30-25(38)20-21(27)34-36-12-6-11-28-24(20)36)23-31-22-19(26(39)37(23)17-7-4-3-5-8-17)18(32-33-22)10-9-16-13-29-35(2)14-16/h3-8,11-15H,1-2H3,(H2,27,34)(H,30,38)(H,32,33)
• InChIKey: UWQARCKQBLJNHE-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 166.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259668) is 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UWQARCKQBLJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N11O2/c1-15(30-25(38)20-21(27)34-36-12-6-11-28-24(20)36)23-31-22-19(26(39)37(23)17-7-4-3-5-8-17)18(32-33-22)10-9-16-13-29-35(2)14-16/h3-8,11-15H,1-2H3,(H2,27,34)(H,30,38)(H,32,33).

What are the key properties of 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).