2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid

C26H26N8O3 — CID 155102958

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37)
InChIKeyIWFDSDGWFAFRFK-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (PubChem CID 155102958) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
PubChem CID155102958
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37)
InChIKeyIWFDSDGWFAFRFK-UHFFFAOYSA-N
XLogP3.23
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (CID 155102958) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is CCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The InChIKey is IWFDSDGWFAFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid has a molecular weight of 498.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is sourced from PubChem (CID 155102958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).