7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

C32H33FN4O2 — CID 46061176

IUPAC7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H33FN4O2/c1-21(2)24-10-16-27(17-11-24)37-29-28(30(38)36(31(37)39)19-23-8-14-26(33)15-9-23)35(20-34-29)18-22-6-12-25(13-7-22)32(3,4)5/h6-17,20-21H,18-19H2,1-5H3
InChIKeySFGCBHLFJOHAMD-UHFFFAOYSA-N
MW524.64 g/mol
LogP6.01
Rot. Bonds6

About 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46061176) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID46061176
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC Name7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H33FN4O2/c1-21(2)24-10-16-27(17-11-24)37-29-28(30(38)36(31(37)39)19-23-8-14-26(33)15-9-23)35(20-34-29)18-22-6-12-25(13-7-22)32(3,4)5/h6-17,20-21H,18-19H2,1-5H3
InChIKeySFGCBHLFJOHAMD-UHFFFAOYSA-N
XLogP6.01
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46061176) is 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)c1ccc(-n2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is SFGCBHLFJOHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-21(2)24-10-16-27(17-11-24)37-29-28(30(38)36(31(37)39)19-23-8-14-26(33)15-9-23)35(20-34-29)18-22-6-12-25(13-7-22)32(3,4)5/h6-17,20-21H,18-19H2,1-5H3.
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 524.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46061176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).