(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one

C22H19BrFN7O — CID 153210395

IUPAC(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one
SMILESO=C1NCC[C@]12CC[C@@H](Nc1ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n1)C2
InChIInChI=1S/C22H19BrFN7O/c23-18-15-11-27-21(28-13-3-4-22(10-13)5-7-26-20(22)32)29-19(15)31(30-18)14-8-12-2-1-6-25-17(12)16(24)9-14/h1-2,6,8-9,11,13H,3-5,7,10H2,(H,26,32)(H,27,28,29)/t13-,22+/m1/s1
InChIKeyWLRGBAUHMFGMRD-DMZKTXOQSA-N
MW496.34 g/mol
LogP3.74
Rot. Bonds3

About (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one

(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one (PubChem CID 153210395) has the molecular formula C22H19BrFN7O and a molecular weight of 496.34 g/mol. Its IUPAC name is (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one
PubChem CID153210395
Molecular FormulaC22H19BrFN7O
Molecular Weight496.34 g/mol
Exact Mass495.08
IUPAC Name(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one
SMILESO=C1NCC[C@]12CC[C@@H](Nc1ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n1)C2
InChIInChI=1S/C22H19BrFN7O/c23-18-15-11-27-21(28-13-3-4-22(10-13)5-7-26-20(22)32)29-19(15)31(30-18)14-8-12-2-1-6-25-17(12)16(24)9-14/h1-2,6,8-9,11,13H,3-5,7,10H2,(H,26,32)(H,27,28,29)/t13-,22+/m1/s1
InChIKeyWLRGBAUHMFGMRD-DMZKTXOQSA-N
XLogP3.74
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

(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
cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
CID 151223332
trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
CID 150685705
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
(8aS)-2-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 150215804
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
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
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-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 153291696
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
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
6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
CID 156513918

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one (CID 153210395) is (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one is O=C1NCC[C@]12CC[C@@H](Nc1ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n1)C2.
What is the InChIKey of (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one?
The InChIKey is WLRGBAUHMFGMRD-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H19BrFN7O/c23-18-15-11-27-21(28-13-3-4-22(10-13)5-7-26-20(22)32)29-19(15)31(30-18)14-8-12-2-1-6-25-17(12)16(24)9-14/h1-2,6,8-9,11,13H,3-5,7,10H2,(H,26,32)(H,27,28,29)/t13-,22+/m1/s1.
What are the key properties of (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one?
(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 496.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 153210395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).