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

C26H21N11O2 — CID 121259587

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

2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 121259587) has the molecular formula C26H21N11O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 121259587
• Molecular Formula: C26H21N11O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21N11O2/c1-15(30-25(38)21-22(27)31-19-9-6-12-28-37(19)21)24-32-23-20(26(39)36(24)17-7-4-3-5-8-17)18(33-34-23)11-10-16-13-29-35(2)14-16/h3-9,12-15H,27H2,1-2H3,(H,30,38)(H,33,34)/t15-/m1/s1
• InChIKey: ZZGZHLQOSZMGMM-OAHLLOKOSA-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-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 121259587) is 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is ZZGZHLQOSZMGMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21N11O2/c1-15(30-25(38)21-22(27)31-19-9-6-12-28-37(19)21)24-32-23-20(26(39)36(24)17-7-4-3-5-8-17)18(33-34-23)11-10-16-13-29-35(2)14-16/h3-9,12-15H,27H2,1-2H3,(H,30,38)(H,33,34)/t15-/m1/s1.

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

2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-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-[(1R)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 121259587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).