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

C25H21ClN6O4S — CID 118002658

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H21ClN6O4S/c1-14(29-24(33)21-22(27)30-31-11-5-10-28-23(21)31)19-12-15-6-3-9-18(26)20(15)25(34)32(19)16-7-4-8-17(13-16)37(2,35)36/h3-14H,1-2H3,(H2,27,30)(H,29,33)/t14-/m0/s1
InChIKeyJFOUTONBSIXQAW-AWEZNQCLSA-N
MW537.00 g/mol
LogP3.16
Rot. Bonds5

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

2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002658) has the molecular formula C25H21ClN6O4S and a molecular weight of 537.00 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002658
Molecular FormulaC25H21ClN6O4S
Molecular Weight537.00 g/mol
Exact Mass536.10
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H21ClN6O4S/c1-14(29-24(33)21-22(27)30-31-11-5-10-28-23(21)31)19-12-15-6-3-9-18(26)20(15)25(34)32(19)16-7-4-8-17(13-16)37(2,35)36/h3-14H,1-2H3,(H2,27,30)(H,29,33)/t14-/m0/s1
InChIKeyJFOUTONBSIXQAW-AWEZNQCLSA-N
XLogP3.16
TPSA141.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 53.16
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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002658) is 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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)n1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JFOUTONBSIXQAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClN6O4S/c1-14(29-24(33)21-22(27)30-31-11-5-10-28-23(21)31)19-12-15-6-3-9-18(26)20(15)25(34)32(19)16-7-4-8-17(13-16)37(2,35)36/h3-14H,1-2H3,(H2,27,30)(H,29,33)/t14-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-(3-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 537.00 g/mol, XLogP of 3.16, 5 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-methylsulfonylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).