3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C17H18BrN5 — CID 133286346

IUPAC3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC(c3ccccc3)C3CCC3)ncnc21
InChIInChI=1S/C17H18BrN5/c1-23-17-13(15(18)22-23)16(19-10-20-17)21-14(12-8-5-9-12)11-6-3-2-4-7-11/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,19,20,21)
InChIKeyVKAFRNMXFUHUAQ-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.08
Rot. Bonds4

About 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133286346) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133286346
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC(c3ccccc3)C3CCC3)ncnc21
InChIInChI=1S/C17H18BrN5/c1-23-17-13(15(18)22-23)16(19-10-20-17)21-14(12-8-5-9-12)11-6-3-2-4-7-11/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,19,20,21)
InChIKeyVKAFRNMXFUHUAQ-UHFFFAOYSA-N
XLogP4.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclobutyl(phenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133286334
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133386618
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
3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133380824
3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133348760
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
N-[(R)-cyclopropyl(phenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 41332400
1,3-dimethyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431880
2-chloro-N-[cyclohexyl(phenyl)methyl]pyridin-3-amine
CID 43689725
N-[cyclohexyl(phenyl)methyl]-2-methylpyridin-3-amine
CID 79042914
N-[cyclobutyl(phenyl)methyl]-4-methoxypyrimidin-2-amine
CID 133286329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133286346) is 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NC(c3ccccc3)C3CCC3)ncnc21.
What is the InChIKey of 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VKAFRNMXFUHUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-23-17-13(15(18)22-23)16(19-10-20-17)21-14(12-8-5-9-12)11-6-3-2-4-7-11/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,19,20,21).
What are the key properties of 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.27 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133286346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).