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

C22H24ClN7O4S — CID 91668227

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCCNS(C)(=O)=O
InChIInChI=1S/C22H24ClN7O4S/c1-13(27-21(31)18-19(24)28-30-11-4-8-25-20(18)30)16-12-14-6-3-7-15(23)17(14)22(32)29(16)10-5-9-26-35(2,33)34/h3-4,6-8,11-13,26H,5,9-10H2,1-2H3,(H2,24,28)(H,27,31)/t13-/m0/s1
InChIKeyOJIAJKQPVHPNGF-ZDUSSCGKSA-N
MW518.00 g/mol
LogP1.71
Rot. Bonds8

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

2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 91668227) has the molecular formula C22H24ClN7O4S and a molecular weight of 518.00 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-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)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID91668227
Molecular FormulaC22H24ClN7O4S
Molecular Weight518.00 g/mol
Exact Mass517.13
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCCNS(C)(=O)=O
InChIInChI=1S/C22H24ClN7O4S/c1-13(27-21(31)18-19(24)28-30-11-4-8-25-20(18)30)16-12-14-6-3-7-15(23)17(14)22(32)29(16)10-5-9-26-35(2,33)34/h3-4,6-8,11-13,26H,5,9-10H2,1-2H3,(H2,24,28)(H,27,31)/t13-/m0/s1
InChIKeyOJIAJKQPVHPNGF-ZDUSSCGKSA-N
XLogP1.71
TPSA153.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-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)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 91668227) is 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-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)propyl]-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)propyl]-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)n1CCCNS(C)(=O)=O.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OJIAJKQPVHPNGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN7O4S/c1-13(27-21(31)18-19(24)28-30-11-4-8-25-20(18)30)16-12-14-6-3-7-15(23)17(14)22(32)29(16)10-5-9-26-35(2,33)34/h3-4,6-8,11-13,26H,5,9-10H2,1-2H3,(H2,24,28)(H,27,31)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 1.71, 8 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)propyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 91668227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).