3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C27H26N4O3 — CID 69430725

IUPAC3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(O)c3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C27H26N4O3/c1-17(2)15-30-25-23(26(33)29(3)27(30)34)24(19-10-7-12-21(32)14-19)31(28-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17,32H,15-16H2,1-3H3
InChIKeyUWXCBWYONAYLKH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.13
Rot. Bonds5

About 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69430725) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69430725
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(O)c3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C27H26N4O3/c1-17(2)15-30-25-23(26(33)29(3)27(30)34)24(19-10-7-12-21(32)14-19)31(28-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17,32H,15-16H2,1-3H3
InChIKeyUWXCBWYONAYLKH-UHFFFAOYSA-N
XLogP4.13
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69430725) is 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(O)c3)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is UWXCBWYONAYLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(2)15-30-25-23(26(33)29(3)27(30)34)24(19-10-7-12-21(32)14-19)31(28-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17,32H,15-16H2,1-3H3.
What are the key properties of 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 454.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69430725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).