2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H28N6O5 — CID 118031665

About 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031665) has the molecular formula C33H28N6O5 and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031665
• Molecular Formula: C33H28N6O5
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCNC(=O)[C@@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H28N6O5/c1-20(36-32(42)28-21(2)37-38-18-8-17-34-30(28)38)25-19-23-10-6-9-22(11-7-16-35-31(41)26-14-15-27(40)44-26)29(23)33(43)39(25)24-12-4-3-5-13-24/h3-6,8-10,12-13,17-20,26H,14-16H2,1-2H3,(H,35,41)(H,36,42)/t20-,26-/m0/s1
• InChIKey: RALLKRINXAGOIK-FNZWTVRRSA-N
• XLogP: 3.01
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031665) is 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#CCNC(=O)[C@@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RALLKRINXAGOIK-FNZWTVRRSA-N. The full InChI is InChI=1S/C33H28N6O5/c1-20(36-32(42)28-21(2)37-38-18-8-17-34-30(28)38)25-19-23-10-6-9-22(11-7-16-35-31(41)26-14-15-27(40)44-26)29(23)33(43)39(25)24-12-4-3-5-13-24/h3-6,8-10,12-13,17-20,26H,14-16H2,1-2H3,(H,35,41)(H,36,42)/t20-,26-/m0/s1.

What are the key properties of 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).