3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C16H16BrF2N5 — CID 96541124

IUPAC3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@@H](Nc1ncnc2c1c(Br)nn2C)c1ccc(F)cc1F
InChIInChI=1S/C16H16BrF2N5/c1-3-4-12(10-6-5-9(18)7-11(10)19)22-15-13-14(17)23-24(2)16(13)21-8-20-15/h5-8,12H,3-4H2,1-2H3,(H,20,21,22)/t12-/m1/s1
InChIKeyUYIOAHZZQBSEQI-GFCCVEGCSA-N
MW396.24 g/mol
LogP4.36
Rot. Bonds5

About 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 96541124) has the molecular formula C16H16BrF2N5 and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID96541124
Molecular FormulaC16H16BrF2N5
Molecular Weight396.24 g/mol
Exact Mass395.06
IUPAC Name3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@@H](Nc1ncnc2c1c(Br)nn2C)c1ccc(F)cc1F
InChIInChI=1S/C16H16BrF2N5/c1-3-4-12(10-6-5-9(18)7-11(10)19)22-15-13-14(17)23-24(2)16(13)21-8-20-15/h5-8,12H,3-4H2,1-2H3,(H,20,21,22)/t12-/m1/s1
InChIKeyUYIOAHZZQBSEQI-GFCCVEGCSA-N
XLogP4.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133293084
N-[1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71853362
N-[(1R)-1-(2,4-difluorophenyl)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96541120
2-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422516
1-(2,4-difluorophenyl)-N-methylpentan-1-amine
CID 43484085
1-(2,4-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 91482884
3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133312687
1-(4-bromo-2-fluorophenyl)-N-ethylbutan-1-amine
CID 114906558
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444
[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009674
N-[1-(2,4-difluorophenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62800720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 96541124) is 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCC[C@@H](Nc1ncnc2c1c(Br)nn2C)c1ccc(F)cc1F.
What is the InChIKey of 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UYIOAHZZQBSEQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrF2N5/c1-3-4-12(10-6-5-9(18)7-11(10)19)22-15-13-14(17)23-24(2)16(13)21-8-20-15/h5-8,12H,3-4H2,1-2H3,(H,20,21,22)/t12-/m1/s1.
What are the key properties of 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 396.24 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 96541124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).