8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

C34H37FN6O3 — CID 155409988

IUPAC8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(N3CCN(Cc4cc(C)ccc4C)CC3)nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)cc1
InChIInChI=1S/C34H37FN6O3/c1-23-9-10-24(2)27(19-23)21-38-15-17-39(18-16-38)33-36-31-30(40(33)20-25-11-13-28(44-4)14-12-25)32(42)41(34(43)37(31)3)22-26-7-5-6-8-29(26)35/h5-14,19H,15-18,20-22H2,1-4H3
InChIKeyAPYWBZHOKYXDSA-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.08
Rot. Bonds8

About 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 155409988) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID155409988
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(N3CCN(Cc4cc(C)ccc4C)CC3)nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)cc1
InChIInChI=1S/C34H37FN6O3/c1-23-9-10-24(2)27(19-23)21-38-15-17-39(18-16-38)33-36-31-30(40(33)20-25-11-13-28(44-4)14-12-25)32(42)41(34(43)37(31)3)22-26-7-5-6-8-29(26)35/h5-14,19H,15-18,20-22H2,1-4H3
InChIKeyAPYWBZHOKYXDSA-UHFFFAOYSA-N
XLogP4.08
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (CID 155409988) is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is COc1ccc(Cn2c(N3CCN(Cc4cc(C)ccc4C)CC3)nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)cc1.
What is the InChIKey of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is APYWBZHOKYXDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-23-9-10-24(2)27(19-23)21-38-15-17-39(18-16-38)33-36-31-30(40(33)20-25-11-13-28(44-4)14-12-25)32(42)41(34(43)37(31)3)22-26-7-5-6-8-29(26)35/h5-14,19H,15-18,20-22H2,1-4H3.
What are the key properties of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 596.71 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1-[(2-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 155409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).