cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C22H27BrClN7O3S — CID 151818998

IUPACcis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(CCNS(C)(=O)=O)c4)c3n2)C1
InChIInChI=1S/C22H27BrClN7O3S/c1-22(20(32)25-2)6-4-15(11-22)28-21-26-12-17-18(23)30-31(19(17)29-21)16-9-13(8-14(24)10-16)5-7-27-35(3,33)34/h8-10,12,15,27H,4-7,11H2,1-3H3,(H,25,32)(H,26,28,29)/t15-,22-/m1/s1
InChIKeySCFPNORWOTWHSD-IVZQSRNASA-N
MW584.93 g/mol
LogP3.04
Rot. Bonds8

About cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 151818998) has the molecular formula C22H27BrClN7O3S and a molecular weight of 584.93 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID151818998
Molecular FormulaC22H27BrClN7O3S
Molecular Weight584.93 g/mol
Exact Mass583.08
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(CCNS(C)(=O)=O)c4)c3n2)C1
InChIInChI=1S/C22H27BrClN7O3S/c1-22(20(32)25-2)6-4-15(11-22)28-21-26-12-17-18(23)30-31(19(17)29-21)16-9-13(8-14(24)10-16)5-7-27-35(3,33)34/h8-10,12,15,27H,4-7,11H2,1-3H3,(H,25,32)(H,26,28,29)/t15-,22-/m1/s1
InChIKeySCFPNORWOTWHSD-IVZQSRNASA-N
XLogP3.04
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.93
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide with MolForge

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Related Compounds

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
cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151452435
cis-(1R,3R)-3-[[3-bromo-1-[8-(1-hydroxypropan-2-yl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151831018
cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150065558
N-[4-[3-bromo-6-[[(1R,3R)-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 153291706
cis-(1R,3R)-3-[[1-[2-(azetidine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151059588
3-[5-[3-bromo-6-[[(1R,3R)-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanoic acid
CID 150267181
cis-(1R,3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentan-1-ol
CID 156513938
cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 149311422
(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
CID 151955813
(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide
CID 150940055
trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 151436847

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 151818998) is cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(CCNS(C)(=O)=O)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is SCFPNORWOTWHSD-IVZQSRNASA-N. The full InChI is InChI=1S/C22H27BrClN7O3S/c1-22(20(32)25-2)6-4-15(11-22)28-21-26-12-17-18(23)30-31(19(17)29-21)16-9-13(8-14(24)10-16)5-7-27-35(3,33)34/h8-10,12,15,27H,4-7,11H2,1-3H3,(H,25,32)(H,26,28,29)/t15-,22-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 584.93 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 151818998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).