3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C10H14BrN5S — CID 133305017

IUPAC3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSCCCNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C10H14BrN5S/c1-16-10-7(8(11)15-16)9(13-6-14-10)12-4-3-5-17-2/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyCDDNZYQKUVQWAR-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.29
Rot. Bonds5

About 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133305017) has the molecular formula C10H14BrN5S and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133305017
Molecular FormulaC10H14BrN5S
Molecular Weight316.23 g/mol
Exact Mass315.02
IUPAC Name3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSCCCNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C10H14BrN5S/c1-16-10-7(8(11)15-16)9(13-6-14-10)12-4-3-5-17-2/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyCDDNZYQKUVQWAR-UHFFFAOYSA-N
XLogP2.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
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
N'-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hexane-1,6-diamine
CID 70751320
3-bromo-1-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133348760
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
4-N-(3-methylsulfanylpropyl)-6-N,5-dipropylpyrimidine-4,6-diamine
CID 80839154
1,3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431932
N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431937
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133293084
3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473855
3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133417810

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 133305017) is 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSCCCNc1ncnc2c1c(Br)nn2C.
What is the InChIKey of 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CDDNZYQKUVQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5S/c1-16-10-7(8(11)15-16)9(13-6-14-10)12-4-3-5-17-2/h6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 316.23 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133305017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).