1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H28N6O2S — CID 53345476

IUPAC1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H28N6O2S/c1-33(31,32)29-12-9-17(10-13-29)11-14-30-24-22(23(25)26-16-27-24)21(28-30)15-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,16-17H,9-15H2,1H3,(H2,25,26,27)
InChIKeyYJRWKOLRMSYZHE-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345476) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345476
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H28N6O2S/c1-33(31,32)29-12-9-17(10-13-29)11-14-30-24-22(23(25)26-16-27-24)21(28-30)15-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,16-17H,9-15H2,1H3,(H2,25,26,27)
InChIKeyYJRWKOLRMSYZHE-UHFFFAOYSA-N
XLogP3.21
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53345476) is 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YJRWKOLRMSYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-33(31,32)29-12-9-17(10-13-29)11-14-30-24-22(23(25)26-16-27-24)21(28-30)15-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,16-17H,9-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 464.60 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).