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

C24H25ClN6O3 — CID 1419711

IUPAC7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H25ClN6O3/c1-28-21-20(22(32)27-24(28)33)31(15-16-5-3-4-6-19(16)25)23(26-21)30-13-11-29(12-14-30)17-7-9-18(34-2)10-8-17/h3-10H,11-15H2,1-2H3,(H,27,32,33)
InChIKeyRFFPELUBAJJITL-UHFFFAOYSA-N
MW480.96 g/mol
LogP2.46
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 1419711) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID1419711
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H25ClN6O3/c1-28-21-20(22(32)27-24(28)33)31(15-16-5-3-4-6-19(16)25)23(26-21)30-13-11-29(12-14-30)17-7-9-18(34-2)10-8-17/h3-10H,11-15H2,1-2H3,(H,27,32,33)
InChIKeyRFFPELUBAJJITL-UHFFFAOYSA-N
XLogP2.46
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 1419711) is 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is RFFPELUBAJJITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-28-21-20(22(32)27-24(28)33)31(15-16-5-3-4-6-19(16)25)23(26-21)30-13-11-29(12-14-30)17-7-9-18(34-2)10-8-17/h3-10H,11-15H2,1-2H3,(H,27,32,33).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 480.96 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1419711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).