2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H31N9O2 — CID 175925067

About 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175925067) has the molecular formula C33H31N9O2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175925067
• Molecular Formula: C33H31N9O2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.26
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC3CNC4=CN(C)CCN43)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H31N9O2/c1-21(37-32(43)29-30(34)38-41-15-7-14-35-31(29)41)26-18-23-9-6-8-22(28(23)33(44)42(26)24-10-4-3-5-11-24)12-13-25-19-36-27-20-39(2)16-17-40(25)27/h3-11,14-15,18,20-21,25,36H,16-17,19H2,1-2H3,(H2,34,38)(H,37,43)/t21-,25?/m0/s1
• InChIKey: NDDBTNXEAFESIR-BWDMCYIDSA-N
• XLogP: 2.48
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	2.48
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-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175925067) is 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC3CNC4=CN(C)CCN43)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NDDBTNXEAFESIR-BWDMCYIDSA-N. The full InChI is InChI=1S/C33H31N9O2/c1-21(37-32(43)29-30(34)38-41-15-7-14-35-31(29)41)26-18-23-9-6-8-22(28(23)33(44)42(26)24-10-4-3-5-11-24)12-13-25-19-36-27-20-39(2)16-17-40(25)27/h3-11,14-15,18,20-21,25,36H,16-17,19H2,1-2H3,(H2,34,38)(H,37,43)/t21-,25?/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 2.48, 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-[8-[2-(7-methyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]pyrazin-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175925067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).