1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H24N6O3S — CID 122432611

IUPAC1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)28-13-5-6-17(14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-19(12-10-16)32-18-7-3-2-4-8-18/h2-4,7-12,15,17H,5-6,13-14H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyZSPZCUAATJGYMC-QGZVFWFLSA-N
MW464.55 g/mol
LogP3.46
Rot. Bonds5

About 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122432611) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122432611
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)28-13-5-6-17(14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-19(12-10-16)32-18-7-3-2-4-8-18/h2-4,7-12,15,17H,5-6,13-14H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyZSPZCUAATJGYMC-QGZVFWFLSA-N
XLogP3.46
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 122432611) is 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZSPZCUAATJGYMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-33(30,31)28-13-5-6-17(14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-19(12-10-16)32-18-7-3-2-4-8-18/h2-4,7-12,15,17H,5-6,13-14H2,1H3,(H2,24,25,26)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 464.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122432611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).