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

C24H18Cl2N6O2 — CID 168899800

IUPAC2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2N6O2/c1-13(29-23(33)20-21(27)30-31-10-4-9-28-22(20)31)18-11-14-5-2-8-17(26)19(14)24(34)32(18)16-7-3-6-15(25)12-16/h2-13H,1H3,(H2,27,30)(H,29,33)
InChIKeyZLZDZCYORWLCSF-UHFFFAOYSA-N
MW493.35 g/mol
LogP4.41
Rot. Bonds4

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

2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899800) has the molecular formula C24H18Cl2N6O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID168899800
Molecular FormulaC24H18Cl2N6O2
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2N6O2/c1-13(29-23(33)20-21(27)30-31-10-4-9-28-22(20)31)18-11-14-5-2-8-17(26)19(14)24(34)32(18)16-7-3-6-15(25)12-16/h2-13H,1H3,(H2,27,30)(H,29,33)
InChIKeyZLZDZCYORWLCSF-UHFFFAOYSA-N
XLogP4.41
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
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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-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002698
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
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CID 118002681
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-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-amino-N-[(1R)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003904
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
2-amino-N-[1-[8-(2,3-dihydrothiophen-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123253992

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899800) is 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-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-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZLZDZCYORWLCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O2/c1-13(29-23(33)20-21(27)30-31-10-4-9-28-22(20)31)18-11-14-5-2-8-17(26)19(14)24(34)32(18)16-7-3-6-15(25)12-16/h2-13H,1H3,(H2,27,30)(H,29,33).
What are the key properties of 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).