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

C28H25F3N4O2 — CID 69426023

IUPAC5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(F)(F)F)c3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H25F3N4O2/c1-17(2)15-34-25-23(26(36)33(3)27(34)37)24(19-10-7-12-21(14-19)28(29,30)31)35(32-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17H,15-16H2,1-3H3
InChIKeyWXWDUJUHDHZRQQ-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.44
Rot. Bonds5

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

5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69426023) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69426023
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(F)(F)F)c3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H25F3N4O2/c1-17(2)15-34-25-23(26(36)33(3)27(34)37)24(19-10-7-12-21(14-19)28(29,30)31)35(32-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17H,15-16H2,1-3H3
InChIKeyWXWDUJUHDHZRQQ-UHFFFAOYSA-N
XLogP5.44
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69426023) is 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(F)(F)F)c3)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is WXWDUJUHDHZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-17(2)15-34-25-23(26(36)33(3)27(34)37)24(19-10-7-12-21(14-19)28(29,30)31)35(32-25)16-20-11-6-9-18-8-4-5-13-22(18)20/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 506.53 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69426023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).