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

C24H28N6 — CID 53345472

IUPAC1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27)
InChIKeyHMRUGEAVJFRORJ-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.88
Rot. Bonds5

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

1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345472) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345472
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27)
InChIKeyHMRUGEAVJFRORJ-UHFFFAOYSA-N
XLogP3.88
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53345472) is 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HMRUGEAVJFRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 400.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-4-yl)methyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).