1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C23H24N6O — CID 53345365

IUPAC1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24N6O/c1-15(30)28-11-9-18(10-12-28)29-23-21(22(24)25-14-26-23)20(27-29)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,18H,9-13H2,1H3,(H2,24,25,26)
InChIKeyBERSUAQTWMUYMU-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 53345365) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
PubChem CID53345365
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24N6O/c1-15(30)28-11-9-18(10-12-28)29-23-21(22(24)25-14-26-23)20(27-29)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,18H,9-13H2,1H3,(H2,24,25,26)
InChIKeyBERSUAQTWMUYMU-UHFFFAOYSA-N
XLogP3.34
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 53345365) is 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is BERSUAQTWMUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-15(30)28-11-9-18(10-12-28)29-23-21(22(24)25-14-26-23)20(27-29)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,18H,9-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 400.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).