2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClN8O2 — CID 118002668

About 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002668) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118002668
• Molecular Formula: C23H21ClN8O2
• Molecular Weight: 476.93 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1cnc[nH]1
• InChI: InChI=1S/C23H21ClN8O2/c1-13(29-22(33)19-20(25)30-32-8-3-7-27-21(19)32)17-10-14-4-2-5-16(24)18(14)23(34)31(17)9-6-15-11-26-12-28-15/h2-5,7-8,10-13H,6,9H2,1H3,(H2,25,30)(H,26,28)(H,29,33)/t13-/m0/s1
• InChIKey: YFLOXRNIKFKBDZ-ZDUSSCGKSA-N
• XLogP: 2.74
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.93
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002668) is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1cnc[nH]1.

What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YFLOXRNIKFKBDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-13(29-22(33)19-20(25)30-32-8-3-7-27-21(19)32)17-10-14-4-2-5-16(24)18(14)23(34)31(17)9-6-15-11-26-12-28-15/h2-5,7-8,10-13H,6,9H2,1H3,(H2,25,30)(H,26,28)(H,29,33)/t13-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 476.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).