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

C21H22ClN7O4S — CID 118002653

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNS(=O)(=O)CCn1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H22ClN7O4S/c1-12(26-20(30)17-18(23)27-29-8-4-7-25-19(17)29)15-11-13-5-3-6-14(22)16(13)21(31)28(15)9-10-34(32,33)24-2/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,27)(H,26,30)/t12-/m0/s1
InChIKeyOFNKJTAKSSBMHY-LBPRGKRZSA-N
MW503.97 g/mol
LogP1.32
Rot. Bonds7

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

2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002653) has the molecular formula C21H22ClN7O4S and a molecular weight of 503.97 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002653
Molecular FormulaC21H22ClN7O4S
Molecular Weight503.97 g/mol
Exact Mass503.11
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNS(=O)(=O)CCn1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H22ClN7O4S/c1-12(26-20(30)17-18(23)27-29-8-4-7-25-19(17)29)15-11-13-5-3-6-14(22)16(13)21(31)28(15)9-10-34(32,33)24-2/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,27)(H,26,30)/t12-/m0/s1
InChIKeyOFNKJTAKSSBMHY-LBPRGKRZSA-N
XLogP1.32
TPSA153.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 51.32
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-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002653) is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-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-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNS(=O)(=O)CCn1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OFNKJTAKSSBMHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClN7O4S/c1-12(26-20(30)17-18(23)27-29-8-4-7-25-19(17)29)15-11-13-5-3-6-14(22)16(13)21(31)28(15)9-10-34(32,33)24-2/h3-8,11-12,24H,9-10H2,1-2H3,(H2,23,27)(H,26,30)/t12-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 1.32, 7 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-[2-(methylsulfamoyl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).