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

C27H25FN4O2 — CID 69429982

IUPAC3-(4-fluorophenyl)-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(-c3ccc(F)cc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C27H25FN4O2/c1-17(2)15-31-25-23(26(33)30(3)27(31)34)24(19-11-13-21(28)14-12-19)32(29-25)16-20-9-6-8-18-7-4-5-10-22(18)20/h4-14,17H,15-16H2,1-3H3
InChIKeyKQNTXUVNJDYPAR-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.56
Rot. Bonds5

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

3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69429982) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69429982
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name3-(4-fluorophenyl)-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(-c3ccc(F)cc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C27H25FN4O2/c1-17(2)15-31-25-23(26(33)30(3)27(31)34)24(19-11-13-21(28)14-12-19)32(29-25)16-20-9-6-8-18-7-4-5-10-22(18)20/h4-14,17H,15-16H2,1-3H3
InChIKeyKQNTXUVNJDYPAR-UHFFFAOYSA-N
XLogP4.56
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69429982) is 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-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(-c3ccc(F)cc3)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is KQNTXUVNJDYPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-17(2)15-31-25-23(26(33)30(3)27(31)34)24(19-11-13-21(28)14-12-19)32(29-25)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 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 456.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69429982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).