cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide

C20H20BrN7O2S — CID 151399375

IUPACcis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/t13-,15+/m1/s1
InChIKeyOWDNMCJGFKIMJP-HIFRSBDPSA-N
MW502.40 g/mol
LogP3.01
Rot. Bonds5

About cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide

cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide (PubChem CID 151399375) has the molecular formula C20H20BrN7O2S and a molecular weight of 502.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
PubChem CID151399375
Molecular FormulaC20H20BrN7O2S
Molecular Weight502.40 g/mol
Exact Mass501.06
IUPAC Namecis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/t13-,15+/m1/s1
InChIKeyOWDNMCJGFKIMJP-HIFRSBDPSA-N
XLogP3.01
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 156513911
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 153291720
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
CID 150716455
(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide
CID 156513974
trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151645480
cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine
CID 86279044
1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
CID 151119257
trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151572449
N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
CID 90389939
cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147368613
cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 153291696

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide?
The IUPAC name of cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide (CID 151399375) is cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide.
What is the SMILES notation for cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide?
The canonical SMILES for cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide is CNS(=O)(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide?
The InChIKey is OWDNMCJGFKIMJP-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/t13-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide?
cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide has a molecular weight of 502.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide is sourced from PubChem (CID 151399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).