4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C22H28N6O3S — CID 71280835

IUPAC4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H28N6O3S/c23-22-24-14-19-20(26-28(21(19)25-22)16-6-8-17(29)9-7-16)15-4-10-18(11-5-15)32(30,31)27-12-2-1-3-13-27/h4-5,10-11,14,16-17,29H,1-3,6-9,12-13H2,(H2,23,24,25)
InChIKeyVHHLMXWLRJQVLK-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.73
Rot. Bonds4

About 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 71280835) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID71280835
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H28N6O3S/c23-22-24-14-19-20(26-28(21(19)25-22)16-6-8-17(29)9-7-16)15-4-10-18(11-5-15)32(30,31)27-12-2-1-3-13-27/h4-5,10-11,14,16-17,29H,1-3,6-9,12-13H2,(H2,23,24,25)
InChIKeyVHHLMXWLRJQVLK-UHFFFAOYSA-N
XLogP2.73
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
4-[3-bromo-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;3-bromo-N-butyl-2H-pyrazolo[3,4-d]pyrimidin-6-amine;bis(4-[6-(butylamino)-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);4-chlorocyclohexan-1-ol;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid
CID 159705366
4-[6-(butylamino)-3-(4-piperazin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;ethyl 2-[2-[2-[2-[2-[4-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]acetate
CID 167607070
8-(4-pyrrolidin-1-ylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 167908174
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588
4-(4-fluorophenyl)-2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1H-imidazole-5-carboxamide
CID 110092664
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969
1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
CID 50875581

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 71280835) is 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is VHHLMXWLRJQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c23-22-24-14-19-20(26-28(21(19)25-22)16-6-8-17(29)9-7-16)15-4-10-18(11-5-15)32(30,31)27-12-2-1-3-13-27/h4-5,10-11,14,16-17,29H,1-3,6-9,12-13H2,(H2,23,24,25).
What are the key properties of 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 456.57 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71280835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).