7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C26H21N11O2 — CID 121259701

About 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 121259701) has the molecular formula C26H21N11O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 121259701
• Molecular Formula: C26H21N11O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)ncn2ccnc12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21N11O2/c1-15(31-25(38)20-21(27)29-14-36-11-10-28-24(20)36)23-32-22-19(26(39)37(23)17-6-4-3-5-7-17)18(33-34-22)9-8-16-12-30-35(2)13-16/h3-7,10-15H,27H2,1-2H3,(H,31,38)(H,33,34)/t15-/m0/s1
• InChIKey: JPSHYVHEXVPZLU-HNNXBMFYSA-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 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 121259701) is 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is C[C@H](NC(=O)c1c(N)ncn2ccnc12)c1nc2n[nH]c(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is JPSHYVHEXVPZLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21N11O2/c1-15(31-25(38)20-21(27)29-14-36-11-10-28-24(20)36)23-32-22-19(26(39)37(23)17-6-4-3-5-7-17)18(33-34-22)9-8-16-12-30-35(2)13-16/h3-7,10-15H,27H2,1-2H3,(H,31,38)(H,33,34)/t15-/m0/s1.

What are the key properties of 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-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 7-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 121259701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).