4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide

C23H23N7O3 — CID 118111661

IUPAC4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
SMILESCOc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C23H23N7O3/c1-33-18-8-7-15(20(24)31)13-17(18)28-9-11-29(12-10-28)21-19-22(26-14-25-21)30(23(32)27-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,27,32)
InChIKeyDUFGDGBEPQVUIB-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.54
Rot. Bonds5

About 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide

4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide (PubChem CID 118111661) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
PubChem CID118111661
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
SMILESCOc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C23H23N7O3/c1-33-18-8-7-15(20(24)31)13-17(18)28-9-11-29(12-10-28)21-19-22(26-14-25-21)30(23(32)27-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,27,32)
InChIKeyDUFGDGBEPQVUIB-UHFFFAOYSA-N
XLogP1.54
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The IUPAC name of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide (CID 118111661) is 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide.
What is the SMILES notation for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The canonical SMILES for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide is COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The InChIKey is DUFGDGBEPQVUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-33-18-8-7-15(20(24)31)13-17(18)28-9-11-29(12-10-28)21-19-22(26-14-25-21)30(23(32)27-19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,27,32).
What are the key properties of 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide has a molecular weight of 445.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide is sourced from PubChem (CID 118111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).