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

C25H26N6O2 — CID 57383474

IUPAC5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQJBUEINIMXZUED-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.15
Rot. Bonds5

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

5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 57383474) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID57383474
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQJBUEINIMXZUED-UHFFFAOYSA-N
XLogP3.15
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 57383474) is 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-methyl-3-(3-methylimidazol-4-yl)-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(-c3cncn3C)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is QJBUEINIMXZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 442.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 57383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).