7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione

C26H28N4O3 — CID 46061209

IUPAC7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)18-10-8-17(9-11-18)15-28-16-27-23-22(28)24(31)30(19-12-13-19)25(32)29(23)20-6-5-7-21(14-20)33-4/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyOXWLZOJOLFTQOZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.04
Rot. Bonds5

About 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione

7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46061209) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46061209
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)18-10-8-17(9-11-18)15-28-16-27-23-22(28)24(31)30(19-12-13-19)25(32)29(23)20-6-5-7-21(14-20)33-4/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyOXWLZOJOLFTQOZ-UHFFFAOYSA-N
XLogP4.04
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione (CID 46061209) is 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is OXWLZOJOLFTQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-26(2,3)18-10-8-17(9-11-18)15-28-16-27-23-22(28)24(31)30(19-12-13-19)25(32)29(23)20-6-5-7-21(14-20)33-4/h5-11,14,16,19H,12-13,15H2,1-4H3.
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione?
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46061209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).