1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile

C24H20BrFN8O — CID 151119257

IUPAC1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5cc(F)c6ncccc6c5)c4n3)C2)C1
InChIInChI=1S/C24H20BrFN8O/c25-21-18-10-29-24(30-16-4-3-15(6-16)23(35)33-11-13(9-27)12-33)31-22(18)34(32-21)17-7-14-2-1-5-28-20(14)19(26)8-17/h1-2,5,7-8,10,13,15-16H,3-4,6,11-12H2,(H,29,30,31)/t15-,16-/m1/s1
InChIKeyMRVKZOOLNGYLIA-HZPDHXFCSA-N
MW535.38 g/mol
LogP3.83
Rot. Bonds4

About 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile

1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile (PubChem CID 151119257) has the molecular formula C24H20BrFN8O and a molecular weight of 535.38 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
PubChem CID151119257
Molecular FormulaC24H20BrFN8O
Molecular Weight535.38 g/mol
Exact Mass534.09
IUPAC Name1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5cc(F)c6ncccc6c5)c4n3)C2)C1
InChIInChI=1S/C24H20BrFN8O/c25-21-18-10-29-24(30-16-4-3-15(6-16)23(35)33-11-13(9-27)12-33)31-22(18)34(32-21)17-7-14-2-1-5-28-20(14)19(26)8-17/h1-2,5,7-8,10,13,15-16H,3-4,6,11-12H2,(H,29,30,31)/t15-,16-/m1/s1
InChIKeyMRVKZOOLNGYLIA-HZPDHXFCSA-N
XLogP3.83
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
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
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
(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
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
(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
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
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-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
CID 151223332
[(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
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 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile?
The IUPAC name of 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) is 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5cc(F)c6ncccc6c5)c4n3)C2)C1.
What is the InChIKey of 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile?
The InChIKey is MRVKZOOLNGYLIA-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H20BrFN8O/c25-21-18-10-29-24(30-16-4-3-15(6-16)23(35)33-11-13(9-27)12-33)31-22(18)34(32-21)17-7-14-2-1-5-28-20(14)19(26)8-17/h1-2,5,7-8,10,13,15-16H,3-4,6,11-12H2,(H,29,30,31)/t15-,16-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile?
1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile has a molecular weight of 535.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 151119257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).