2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H32N6O2 — CID 118004508

About 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004508) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004508
• Molecular Formula: C32H32N6O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-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=C/C3CCCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H32N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h3,6-9,12-22H,2,4-5,10-11H2,1H3,(H2,33,36)(H,35,39)/b17-16+/t21-/m1/s1
• InChIKey: ZGOXBIXHCHOVBO-LVWMNBHTSA-N
• XLogP: 5.70
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004508) is 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-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=C/C3CCCCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZGOXBIXHCHOVBO-LVWMNBHTSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h3,6-9,12-22H,2,4-5,10-11H2,1H3,(H2,33,36)(H,35,39)/b17-16+/t21-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).