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

C26H26N8O3 — CID 155102818

IUPAC4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c35-20-9-7-19(8-10-20)31-12-14-32(15-13-31)26-29-24-23(27-17-33(24)11-3-6-22(36)37)25(30-26)34-21-5-2-1-4-18(21)16-28-34/h1-2,4-5,7-10,16-17,35H,3,6,11-15H2,(H,36,37)
InChIKeyAXHAYGQVPCPVCJ-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.06
Rot. Bonds7

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

4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (PubChem CID 155102818) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
PubChem CID155102818
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESO=C(O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c35-20-9-7-19(8-10-20)31-12-14-32(15-13-31)26-29-24-23(27-17-33(24)11-3-6-22(36)37)25(30-26)34-21-5-2-1-4-18(21)16-28-34/h1-2,4-5,7-10,16-17,35H,3,6,11-15H2,(H,36,37)
InChIKeyAXHAYGQVPCPVCJ-UHFFFAOYSA-N
XLogP3.06
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The IUPAC name of 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (CID 155102818) is 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.
What is the SMILES notation for 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The canonical SMILES for 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is O=C(O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The InChIKey is AXHAYGQVPCPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c35-20-9-7-19(8-10-20)31-12-14-32(15-13-31)26-29-24-23(27-17-33(24)11-3-6-22(36)37)25(30-26)34-21-5-2-1-4-18(21)16-28-34/h1-2,4-5,7-10,16-17,35H,3,6,11-15H2,(H,36,37).
What are the key properties of 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
4-[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 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is sourced from PubChem (CID 155102818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).