3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C32H34N4O6 — CID 69426667

IUPAC3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCOc1ccc(Oc2cccc(Cn3nc4c(c3-c3cccc(OCCO)c3)c(=O)n(C)c(=O)n4CC(C)C)c2)cc1
InChIInChI=1S/C32H34N4O6/c1-21(2)19-35-30-28(31(38)34(3)32(35)39)29(23-8-6-9-26(18-23)41-16-15-37)36(33-30)20-22-7-5-10-27(17-22)42-25-13-11-24(40-4)12-14-25/h5-14,17-18,21,37H,15-16,19-20H2,1-4H3
InChIKeyIXQBWUQCMAZYPD-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.44
Rot. Bonds11

About 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69426667) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69426667
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCOc1ccc(Oc2cccc(Cn3nc4c(c3-c3cccc(OCCO)c3)c(=O)n(C)c(=O)n4CC(C)C)c2)cc1
InChIInChI=1S/C32H34N4O6/c1-21(2)19-35-30-28(31(38)34(3)32(35)39)29(23-8-6-9-26(18-23)41-16-15-37)36(33-30)20-22-7-5-10-27(17-22)42-25-13-11-24(40-4)12-14-25/h5-14,17-18,21,37H,15-16,19-20H2,1-4H3
InChIKeyIXQBWUQCMAZYPD-UHFFFAOYSA-N
XLogP4.44
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69430725
3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69427605
4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69427622
2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58980962
acetic acid;3-benzyl-7-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-phenylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 143367067
2-(1-benzothiophen-3-ylmethyl)-5-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69431827
3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429477
2-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69430814
5-methyl-3-(1-methylindol-3-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69428189
5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69427817
3-benzylsulfanyl-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429978
methyl 7-(furan-2-yl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4804029

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69426667) is 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is COc1ccc(Oc2cccc(Cn3nc4c(c3-c3cccc(OCCO)c3)c(=O)n(C)c(=O)n4CC(C)C)c2)cc1.
What is the InChIKey of 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is IXQBWUQCMAZYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-21(2)19-35-30-28(31(38)34(3)32(35)39)29(23-8-6-9-26(18-23)41-16-15-37)36(33-30)20-22-7-5-10-27(17-22)42-25-13-11-24(40-4)12-14-25/h5-14,17-18,21,37H,15-16,19-20H2,1-4H3.
What are the key properties of 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 570.65 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69426667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).