3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H30N6O2 — CID 122442416

IUPAC3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C25H30N6O2/c1-30-9-7-17(8-10-30)15-31-25-22(24(26)27-16-28-25)23(29-31)20-4-3-19-14-21(33-12-11-32-2)6-5-18(19)13-20/h3-6,13-14,16-17H,7-12,15H2,1-2H3,(H2,26,27,28)
InChIKeyUYNHHERHWRBIIB-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.60
Rot. Bonds7

About 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122442416) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122442416
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C25H30N6O2/c1-30-9-7-17(8-10-30)15-31-25-22(24(26)27-16-28-25)23(29-31)20-4-3-19-14-21(33-12-11-32-2)6-5-18(19)13-20/h3-6,13-14,16-17H,7-12,15H2,1-2H3,(H2,26,27,28)
InChIKeyUYNHHERHWRBIIB-UHFFFAOYSA-N
XLogP3.60
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
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-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
3-(6-ethoxynaphthalen-2-yl)-1-(1-ethylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70686757
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684578
1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442471
1-[[4-amino-3-(6-cyclopropyloxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentan-1-ol
CID 122442336
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
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375618

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122442416) is 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UYNHHERHWRBIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-30-9-7-17(8-10-30)15-31-25-22(24(26)27-16-28-25)23(29-31)20-4-3-19-14-21(33-12-11-32-2)6-5-18(19)13-20/h3-6,13-14,16-17H,7-12,15H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 446.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122442416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).