1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C20H24ClN5O2S — CID 172599903

IUPAC1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCC(CCl)CC4)c3n2)cc1
InChIInChI=1S/C20H24ClN5O2S/c1-29(27,28)18-8-6-17(7-9-18)24-20-22-11-16-12-23-26(19(16)25-20)13-15-4-2-14(10-21)3-5-15/h6-9,11-12,14-15H,2-5,10,13H2,1H3,(H,22,24,25)
InChIKeyOQELBBBZFAYINR-UHFFFAOYSA-N
MW433.97 g/mol
LogP4.02
Rot. Bonds6

About 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172599903) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172599903
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCC(CCl)CC4)c3n2)cc1
InChIInChI=1S/C20H24ClN5O2S/c1-29(27,28)18-8-6-17(7-9-18)24-20-22-11-16-12-23-26(19(16)25-20)13-15-4-2-14(10-21)3-5-15/h6-9,11-12,14-15H,2-5,10,13H2,1H3,(H,22,24,25)
InChIKeyOQELBBBZFAYINR-UHFFFAOYSA-N
XLogP4.02
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 172599903) is 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCC(CCl)CC4)c3n2)cc1.
What is the InChIKey of 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OQELBBBZFAYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-29(27,28)18-8-6-17(7-9-18)24-20-22-11-16-12-23-26(19(16)25-20)13-15-4-2-14(10-21)3-5-15/h6-9,11-12,14-15H,2-5,10,13H2,1H3,(H,22,24,25).
What are the key properties of 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 433.97 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172599903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).