3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H25N5O2 — CID 155548620

IUPAC3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H25N5O2/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)25-14-26-23(20)28(27-21)13-15-7-9-29-10-8-15/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,24,25,26)
InChIKeyXQDXYVGJQQZZRG-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.05
Rot. Bonds5

About 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155548620) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155548620
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H25N5O2/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)25-14-26-23(20)28(27-21)13-15-7-9-29-10-8-15/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,24,25,26)
InChIKeyXQDXYVGJQQZZRG-UHFFFAOYSA-N
XLogP4.05
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
3-(6-ethoxynaphthalen-2-yl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
3-[6-(2-methylpropoxy)naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684592
3-(6-ethoxynaphthalen-2-yl)-1-(1-ethylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70686757
5-amino-1-(cyclopropylmethyl)-3-(6-ethoxynaphthalen-2-yl)pyrazole-4-carboxamide
CID 162644876
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
1-[[4-amino-3-(6-cyclopropyloxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentan-1-ol
CID 122442336
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684578
3-[4-(oxolan-3-yloxy)phenyl]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123599657
1-(2-methylpropyl)-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905276
butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 175892726

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 155548620) is 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XQDXYVGJQQZZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)25-14-26-23(20)28(27-21)13-15-7-9-29-10-8-15/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,24,25,26).
What are the key properties of 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 403.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155548620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).