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

C23H24ClN7O4S — CID 118002664

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C23H24ClN7O4S/c1-12(27-22(32)19-20(25)28-30-8-4-7-26-21(19)30)17-9-13-5-3-6-16(24)18(13)23(33)31(17)15-10-14(11-15)29-36(2,34)35/h3-9,12,14-15,29H,10-11H2,1-2H3,(H2,25,28)(H,27,32)/t12-,14?,15?/m0/s1
InChIKeyHJAZESHOMPVOKT-GRTSSRMGSA-N
MW530.01 g/mol
LogP2.02
Rot. Bonds6

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

2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002664) has the molecular formula C23H24ClN7O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002664
Molecular FormulaC23H24ClN7O4S
Molecular Weight530.01 g/mol
Exact Mass529.13
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C23H24ClN7O4S/c1-12(27-22(32)19-20(25)28-30-8-4-7-26-21(19)30)17-9-13-5-3-6-16(24)18(13)23(33)31(17)15-10-14(11-15)29-36(2,34)35/h3-9,12,14-15,29H,10-11H2,1-2H3,(H2,25,28)(H,27,32)/t12-,14?,15?/m0/s1
InChIKeyHJAZESHOMPVOKT-GRTSSRMGSA-N
XLogP2.02
TPSA153.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.01
LogP ≤ 52.02
H-Bond Donors ≤ 53
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-(methanesulfonamido)cyclobutyl]-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-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002664) is 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-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-(methanesulfonamido)cyclobutyl]-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-(methanesulfonamido)cyclobutyl]-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)n1C1CC(NS(C)(=O)=O)C1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HJAZESHOMPVOKT-GRTSSRMGSA-N. The full InChI is InChI=1S/C23H24ClN7O4S/c1-12(27-22(32)19-20(25)28-30-8-4-7-26-21(19)30)17-9-13-5-3-6-16(24)18(13)23(33)31(17)15-10-14(11-15)29-36(2,34)35/h3-9,12,14-15,29H,10-11H2,1-2H3,(H2,25,28)(H,27,32)/t12-,14?,15?/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.01 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 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-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).