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

C27H20N10O2 — CID 121259355

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

2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259355) has the molecular formula C27H20N10O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259355
• Molecular Formula: C27H20N10O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2n[nH]c(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H20N10O2/c1-16(31-26(38)21-22(28)35-36-15-5-12-30-25(21)36)24-32-23-20(27(39)37(24)18-6-3-2-4-7-18)19(33-34-23)9-8-17-10-13-29-14-11-17/h2-7,10-16H,1H3,(H2,28,35)(H,31,38)(H,33,34)/t16-/m0/s1
• InChIKey: RMUZAYJSIJHMIP-INIZCTEOSA-N
• XLogP: 2.02
• TPSA: 161.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
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-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259355) is 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-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-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2n[nH]c(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is RMUZAYJSIJHMIP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H20N10O2/c1-16(31-26(38)21-22(28)35-36-15-5-12-30-25(21)36)24-32-23-20(27(39)37(24)18-6-3-2-4-7-18)19(33-34-23)9-8-17-10-13-29-14-11-17/h2-7,10-16H,1H3,(H2,28,35)(H,31,38)(H,33,34)/t16-/m0/s1.

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

2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[4-oxo-5-phenyl-3-(2-pyridin-4-ylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).