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

C22H23ClN6O4S — CID 118002648

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCCS(C)(=O)=O
InChIInChI=1S/C22H23ClN6O4S/c1-13(26-21(30)18-19(24)27-29-10-4-8-25-20(18)29)16-12-14-6-3-7-15(23)17(14)22(31)28(16)9-5-11-34(2,32)33/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t13-/m0/s1
InChIKeyXXAPTRXWERJDJV-ZDUSSCGKSA-N
MW502.98 g/mol
LogP2.21
Rot. Bonds7

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

2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002648) has the molecular formula C22H23ClN6O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002648
Molecular FormulaC22H23ClN6O4S
Molecular Weight502.98 g/mol
Exact Mass502.12
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCCS(C)(=O)=O
InChIInChI=1S/C22H23ClN6O4S/c1-13(26-21(30)18-19(24)27-29-10-4-8-25-20(18)29)16-12-14-6-3-7-15(23)17(14)22(31)28(16)9-5-11-34(2,32)33/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t13-/m0/s1
InChIKeyXXAPTRXWERJDJV-ZDUSSCGKSA-N
XLogP2.21
TPSA141.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002648) is 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-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-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-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)n1CCCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XXAPTRXWERJDJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN6O4S/c1-13(26-21(30)18-19(24)27-29-10-4-8-25-20(18)29)16-12-14-6-3-7-15(23)17(14)22(31)28(16)9-5-11-34(2,32)33/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).