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

C25H30N6 — CID 53345475

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28)
InChIKeyOYZYYVWBGXJDCM-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.27
Rot. Bonds6

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

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345475) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345475
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28)
InChIKeyOYZYYVWBGXJDCM-UHFFFAOYSA-N
XLogP4.27
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53345475) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OYZYYVWBGXJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 414.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).