2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H23ClN6O2 — CID 118002698

IUPAC2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H23ClN6O2/c1-16(30-25(34)22-23(28)31-33-13-6-12-29-24(22)33)20-15-18-9-5-10-19(27)21(18)26(35)32(20)14-11-17-7-3-2-4-8-17/h2-10,12-13,15-16H,11,14H2,1H3,(H2,28,31)(H,30,34)/t16-/m0/s1
InChIKeyCIMBIHBIJNYOBD-INIZCTEOSA-N
MW486.96 g/mol
LogP4.01
Rot. Bonds6

About 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002698) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002698
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C26H23ClN6O2/c1-16(30-25(34)22-23(28)31-33-13-6-12-29-24(22)33)20-15-18-9-5-10-19(27)21(18)26(35)32(20)14-11-17-7-3-2-4-8-17/h2-10,12-13,15-16H,11,14H2,1H3,(H2,28,31)(H,30,34)/t16-/m0/s1
InChIKeyCIMBIHBIJNYOBD-INIZCTEOSA-N
XLogP4.01
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123631656
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-3-ethyl-2-(2-phenylethyl)isoquinolin-1-one
CID 144823958
2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899800
2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one
CID 159423656
2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123492293
2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002664
2-amino-N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-methyl-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824039
2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123752585
2-amino-N-[1-(8-cyano-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123995074
2-amino-N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003857
2-amino-N-[1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123798062

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002698) is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CIMBIHBIJNYOBD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-16(30-25(34)22-23(28)31-33-13-6-12-29-24(22)33)20-15-18-9-5-10-19(27)21(18)26(35)32(20)14-11-17-7-3-2-4-8-17/h2-10,12-13,15-16H,11,14H2,1H3,(H2,28,31)(H,30,34)/t16-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).