4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

C18H22N6O2S — CID 11429113

IUPAC4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)c1ccc(-n2ncc3c(NC4CCC(N)CC4)ncnc32)cc1
InChIInChI=1S/C18H22N6O2S/c1-27(25,26)15-8-6-14(7-9-15)24-18-16(10-22-24)17(20-11-21-18)23-13-4-2-12(19)3-5-13/h6-13H,2-5,19H2,1H3,(H,20,21,23)
InChIKeyIROVYPNZGCBDQA-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.90
Rot. Bonds4

About 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 11429113) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID11429113
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)c1ccc(-n2ncc3c(NC4CCC(N)CC4)ncnc32)cc1
InChIInChI=1S/C18H22N6O2S/c1-27(25,26)15-8-6-14(7-9-15)24-18-16(10-22-24)17(20-11-21-18)23-13-4-2-12(19)3-5-13/h6-13H,2-5,19H2,1H3,(H,20,21,23)
InChIKeyIROVYPNZGCBDQA-UHFFFAOYSA-N
XLogP1.90
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 11429113) is 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is CS(=O)(=O)c1ccc(-n2ncc3c(NC4CCC(N)CC4)ncnc32)cc1.
What is the InChIKey of 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is IROVYPNZGCBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-27(25,26)15-8-6-14(7-9-15)24-18-16(10-22-24)17(20-11-21-18)23-13-4-2-12(19)3-5-13/h6-13H,2-5,19H2,1H3,(H,20,21,23).
What are the key properties of 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 386.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 11429113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).