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

C28H25F3N4O2 — CID 69431801

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

5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69431801) 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-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 69431801
• Molecular Formula: C28H25F3N4O2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.19
• IUPAC Name: 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccc(C(F)(F)F)cc3)n(Cc3cccc4ccccc34)nc21
• InChI: InChI=1S/C28H25F3N4O2/c1-17(2)15-34-25-23(26(36)33(3)27(34)37)24(19-11-13-21(14-12-19)28(29,30)31)35(32-25)16-20-9-6-8-18-7-4-5-10-22(18)20/h4-14,17H,15-16H2,1-3H3
• InChIKey: PHEGHLDKEPHQLV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 61.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69431801) is 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(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-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccc(C(F)(F)F)cc3)n(Cc3cccc4ccccc34)nc21.

What is the InChIKey of 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is PHEGHLDKEPHQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-17(2)15-34-25-23(26(36)33(3)27(34)37)24(19-11-13-21(14-12-19)28(29,30)31)35(32-25)16-20-9-6-8-18-7-4-5-10-22(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-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(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-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69431801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).