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

C23H24N6O3S — CID 127039973

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
InChIKeyXVXBQKDPTXIBIP-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.46
Rot. Bonds5

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

1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 127039973) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID127039973
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24N6O3S/c1-33(30,31)28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
InChIKeyXVXBQKDPTXIBIP-UHFFFAOYSA-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-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 127039973) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XVXBQKDPTXIBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-33(30,31)28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1-methylsulfonylpiperidin-4-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-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 127039973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).