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

C30H26N8O2 — CID 118003835

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

2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003835) has the molecular formula C30H26N8O2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003835
• Molecular Formula: C30H26N8O2
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-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/c3ccn(C)n3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H26N8O2/c1-19(33-29(39)26-27(31)35-37-16-7-15-32-28(26)37)24-18-21-9-6-8-20(12-13-22-14-17-36(2)34-22)25(21)30(40)38(24)23-10-4-3-5-11-23/h3-19H,1-2H3,(H2,31,35)(H,33,39)/b13-12+/t19-/m0/s1
• InChIKey: VZXJYMMESPOHSD-HYSAVQALSA-N
• XLogP: 4.01
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003835) is 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-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-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-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/c3ccn(C)n3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is VZXJYMMESPOHSD-HYSAVQALSA-N. The full InChI is InChI=1S/C30H26N8O2/c1-19(33-29(39)26-27(31)35-37-16-7-15-32-28(26)37)24-18-21-9-6-8-20(12-13-22-14-17-36(2)34-22)25(21)30(40)38(24)23-10-4-3-5-11-23/h3-19H,1-2H3,(H2,31,35)(H,33,39)/b13-12+/t19-/m0/s1.

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

2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).