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

C21H21ClN6O4 — CID 123631656

IUPAC2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CC(O)CO
InChIInChI=1S/C21H21ClN6O4/c1-11(25-20(31)17-18(23)26-28-7-3-6-24-19(17)28)15-8-12-4-2-5-14(22)16(12)21(32)27(15)9-13(30)10-29/h2-8,11,13,29-30H,9-10H2,1H3,(H2,23,26)(H,25,31)
InChIKeyHLHWFUAHGLMLSO-UHFFFAOYSA-N
MW456.89 g/mol
LogP1.12
Rot. Bonds6

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

2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123631656) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123631656
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CC(O)CO
InChIInChI=1S/C21H21ClN6O4/c1-11(25-20(31)17-18(23)26-28-7-3-6-24-19(17)28)15-8-12-4-2-5-14(22)16(12)21(32)27(15)9-13(30)10-29/h2-8,11,13,29-30H,9-10H2,1H3,(H2,23,26)(H,25,31)
InChIKeyHLHWFUAHGLMLSO-UHFFFAOYSA-N
XLogP1.12
TPSA147.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899800
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-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-[(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-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358541
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-3-ethyl-2-(2-phenylethyl)isoquinolin-1-one
CID 144823958
2-amino-N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002681

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123631656) is 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CC(O)CO.
What is the InChIKey of 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HLHWFUAHGLMLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-11(25-20(31)17-18(23)26-28-7-3-6-24-19(17)28)15-8-12-4-2-5-14(22)16(12)21(32)27(15)9-13(30)10-29/h2-8,11,13,29-30H,9-10H2,1H3,(H2,23,26)(H,25,31).
What are the key properties of 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.89 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[8-chloro-2-(2,3-dihydroxypropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123631656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).