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

C28H33FN6O3 — CID 155432459

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n2Cc2ccccc2F)n(O)c1=O
InChIInChI=1S/C28H33FN6O3/c1-28(2,3)21-11-9-19(10-12-21)17-32-13-15-33(16-14-32)26-30-24-23(25(36)31(4)27(37)35(24)38)34(26)18-20-7-5-6-8-22(20)29/h5-12,38H,13-18H2,1-4H3
InChIKeyKMWSBGGBZNUWJA-UHFFFAOYSA-N
MW520.61 g/mol
LogP2.94
Rot. Bonds5

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

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione (PubChem CID 155432459) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione
PubChem CID155432459
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n2Cc2ccccc2F)n(O)c1=O
InChIInChI=1S/C28H33FN6O3/c1-28(2,3)21-11-9-19(10-12-21)17-32-13-15-33(16-14-32)26-30-24-23(25(36)31(4)27(37)35(24)38)34(26)18-20-7-5-6-8-22(20)29/h5-12,38H,13-18H2,1-4H3
InChIKeyKMWSBGGBZNUWJA-UHFFFAOYSA-N
XLogP2.94
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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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]-3-hydroxy-1-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione (CID 155432459) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)n2Cc2ccccc2F)n(O)c1=O.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione?
The InChIKey is KMWSBGGBZNUWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-28(2,3)21-11-9-19(10-12-21)17-32-13-15-33(16-14-32)26-30-24-23(25(36)31(4)27(37)35(24)38)34(26)18-20-7-5-6-8-22(20)29/h5-12,38H,13-18H2,1-4H3.
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-hydroxy-1-methylpurine-2,6-dione has a molecular weight of 520.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3-hydroxy-1-methylpurine-2,6-dione is sourced from PubChem (CID 155432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).