8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione

C28H33FN6O2 — CID 177255907

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n(Cc3ccccc3F)c2c1=O
InChIInChI=1S/C28H33FN6O2/c1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)32(4)27(37)31-24)35(26)18-20-7-5-6-8-22(20)29/h5-12H,13-18H2,1-4H3,(H,31,37)
InChIKeyLVZNMWDMKQRYKW-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.23
Rot. Bonds5

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione (PubChem CID 177255907) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione
PubChem CID177255907
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n(Cc3ccccc3F)c2c1=O
InChIInChI=1S/C28H33FN6O2/c1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)32(4)27(37)31-24)35(26)18-20-7-5-6-8-22(20)29/h5-12H,13-18H2,1-4H3,(H,31,37)
InChIKeyLVZNMWDMKQRYKW-UHFFFAOYSA-N
XLogP3.23
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione (CID 177255907) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n(Cc3ccccc3F)c2c1=O.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione?
The InChIKey is LVZNMWDMKQRYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)32(4)27(37)31-24)35(26)18-20-7-5-6-8-22(20)29/h5-12H,13-18H2,1-4H3,(H,31,37).
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione has a molecular weight of 504.61 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 177255907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).