N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H23ClN6O2 — CID 168899927

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NC2CC2)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O2/c1-16(30-26(35)23-24(31-18-11-12-18)32-33-14-6-13-29-25(23)33)21-15-17-7-5-10-20(28)22(17)27(36)34(21)19-8-3-2-4-9-19/h2-10,13-16,18H,11-12H2,1H3,(H,30,35)(H,31,32)
InChIKeyRPBDDKLINHWMPW-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.75
Rot. Bonds6

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899927) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID168899927
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NC2CC2)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O2/c1-16(30-26(35)23-24(31-18-11-12-18)32-33-14-6-13-29-25(23)33)21-15-17-7-5-10-20(28)22(17)27(36)34(21)19-8-3-2-4-9-19/h2-10,13-16,18H,11-12H2,1H3,(H,30,35)(H,31,32)
InChIKeyRPBDDKLINHWMPW-UHFFFAOYSA-N
XLogP4.75
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031776
2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123752585
N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032093
2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031982
tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;tert-butyl N-[3-[[(1S)-1-(1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate;bis(tert-butyl N-[3-[[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate)
CID 158848681
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
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-[(1R)-1-[8-[(E)-2-cyclohexylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004508
2-amino-N-[1-(8-cyano-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123995074
2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032331

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899927) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(NC2CC2)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RPBDDKLINHWMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-16(30-26(35)23-24(31-18-11-12-18)32-33-14-6-13-29-25(23)33)21-15-17-7-5-10-20(28)22(17)27(36)34(21)19-8-3-2-4-9-19/h2-10,13-16,18H,11-12H2,1H3,(H,30,35)(H,31,32).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).