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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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).