N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C14H18BrN5O — CID 133364592

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC3CCCC4OCCC34)ncnc21
InChIInChI=1S/C14H18BrN5O/c1-20-14-11(12(15)19-20)13(16-7-17-14)18-9-3-2-4-10-8(9)5-6-21-10/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyNNXRICDVUWLHIV-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.50
Rot. Bonds2

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133364592) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133364592
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC3CCCC4OCCC34)ncnc21
InChIInChI=1S/C14H18BrN5O/c1-20-14-11(12(15)19-20)13(16-7-17-14)18-9-3-2-4-10-8(9)5-6-21-10/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyNNXRICDVUWLHIV-UHFFFAOYSA-N
XLogP2.50
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009674
[(1S,2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009673
3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133417810
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
CID 127909650
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
CID 86769592
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
CID 133364679
5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one
CID 97226331
3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133286346
3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 100671021
[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 133366822
trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 140776898
2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
CID 100900398

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133364592) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NC3CCCC4OCCC34)ncnc21.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NNXRICDVUWLHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-20-14-11(12(15)19-20)13(16-7-17-14)18-9-3-2-4-10-8(9)5-6-21-10/h7-10H,2-6H2,1H3,(H,16,17,18).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 352.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133364592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).