(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide

C19H23BrClN7O2S — CID 156513974

IUPAC(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide
SMILESCNS(=O)(=O)C1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(C(C)N)c4)c3n2)C1
InChIInChI=1S/C19H23BrClN7O2S/c1-10(22)11-5-12(21)7-14(6-11)28-18-16(17(20)27-28)9-24-19(26-18)25-13-3-4-15(8-13)31(29,30)23-2/h5-7,9-10,13,15,23H,3-4,8,22H2,1-2H3,(H,24,25,26)/t10?,13-,15?/m1/s1
InChIKeyIDYXCRDABNXBIG-VROQLPPWSA-N
MW528.86 g/mol
LogP3.13
Rot. Bonds6

About (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide

(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide (PubChem CID 156513974) has the molecular formula C19H23BrClN7O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide.

Molecular Properties

Compound Name(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide
PubChem CID156513974
Molecular FormulaC19H23BrClN7O2S
Molecular Weight528.86 g/mol
Exact Mass527.05
IUPAC Name(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide
SMILESCNS(=O)(=O)C1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(C(C)N)c4)c3n2)C1
InChIInChI=1S/C19H23BrClN7O2S/c1-10(22)11-5-12(21)7-14(6-11)28-18-16(17(20)27-28)9-24-19(26-18)25-13-3-4-15(8-13)31(29,30)23-2/h5-7,9-10,13,15,23H,3-4,8,22H2,1-2H3,(H,24,25,26)/t10?,13-,15?/m1/s1
InChIKeyIDYXCRDABNXBIG-VROQLPPWSA-N
XLogP3.13
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
CID 151399375
(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol
CID 156542149
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
[(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
4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one
CID 150030080
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
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
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
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
6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
CID 152610600

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide?
The IUPAC name of (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide (CID 156513974) is (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide.
What is the SMILES notation for (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide?
The canonical SMILES for (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide is CNS(=O)(=O)C1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(Cl)cc(C(C)N)c4)c3n2)C1.
What is the InChIKey of (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide?
The InChIKey is IDYXCRDABNXBIG-VROQLPPWSA-N. The full InChI is InChI=1S/C19H23BrClN7O2S/c1-10(22)11-5-12(21)7-14(6-11)28-18-16(17(20)27-28)9-24-19(26-18)25-13-3-4-15(8-13)31(29,30)23-2/h5-7,9-10,13,15,23H,3-4,8,22H2,1-2H3,(H,24,25,26)/t10?,13-,15?/m1/s1.
What are the key properties of (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide?
(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide has a molecular weight of 528.86 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide is sourced from PubChem (CID 156513974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).