5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid

C27H28N8O3 — CID 155102937

IUPAC5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O3/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38)
InChIKeyVJOIODNYOZUUKT-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.45
Rot. Bonds8

About 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid

5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid (PubChem CID 155102937) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
PubChem CID155102937
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O3/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38)
InChIKeyVJOIODNYOZUUKT-UHFFFAOYSA-N
XLogP3.45
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The IUPAC name of 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid (CID 155102937) is 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The canonical SMILES for 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid is O=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
The InChIKey is VJOIODNYOZUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38).
What are the key properties of 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid?
5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid has a molecular weight of 512.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid is sourced from PubChem (CID 155102937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).