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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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).