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

C25H27ClN6O3 — CID 4859802

IUPAC7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN6O3/c1-29-23-22(24(33)28-25(29)34)32(15-17-4-3-5-18(26)14-17)21(27-23)16-30-10-12-31(13-11-30)19-6-8-20(35-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,33,34)
InChIKeyLGQLYPINZZLGTL-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.46
Rot. Bonds6

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

7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 4859802) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID4859802
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN6O3/c1-29-23-22(24(33)28-25(29)34)32(15-17-4-3-5-18(26)14-17)21(27-23)16-30-10-12-31(13-11-30)19-6-8-20(35-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,33,34)
InChIKeyLGQLYPINZZLGTL-UHFFFAOYSA-N
XLogP2.46
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
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-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (CID 4859802) is 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is LGQLYPINZZLGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-29-23-22(24(33)28-25(29)34)32(15-17-4-3-5-18(26)14-17)21(27-23)16-30-10-12-31(13-11-30)19-6-8-20(35-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,28,33,34).
What are the key properties of 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 494.98 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4859802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).