1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H26N6O2S — CID 53345473

IUPAC1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H26N6O2S/c1-32(30,31)28-11-9-16(10-12-28)14-29-23-21(22(24)25-15-26-23)20(27-29)13-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,15-16H,9-14H2,1H3,(H2,24,25,26)
InChIKeyIXORERCONFMYQK-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.82
Rot. Bonds5

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

1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345473) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345473
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H26N6O2S/c1-32(30,31)28-11-9-16(10-12-28)14-29-23-21(22(24)25-15-26-23)20(27-29)13-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,15-16H,9-14H2,1H3,(H2,24,25,26)
InChIKeyIXORERCONFMYQK-UHFFFAOYSA-N
XLogP2.82
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53345473) is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IXORERCONFMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-32(30,31)28-11-9-16(10-12-28)14-29-23-21(22(24)25-15-26-23)20(27-29)13-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,15-16H,9-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).