2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid

C27H26N8O3 — CID 155103008

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid
SMILESC=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C27H26N8O3/c1-2-5-21-20-6-3-4-7-22(20)35(31-21)26-24-25(34(17-28-24)16-23(37)38)29-27(30-26)33-14-12-32(13-15-33)18-8-10-19(36)11-9-18/h2-4,6-11,17,36H,1,5,12-16H2,(H,37,38)
InChIKeyOMQUCMXWYDCQIR-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid (PubChem CID 155103008) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid
PubChem CID155103008
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid
SMILESC=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C27H26N8O3/c1-2-5-21-20-6-3-4-7-22(20)35(31-21)26-24-25(34(17-28-24)16-23(37)38)29-27(30-26)33-14-12-32(13-15-33)18-8-10-19(36)11-9-18/h2-4,6-11,17,36H,1,5,12-16H2,(H,37,38)
InChIKeyOMQUCMXWYDCQIR-UHFFFAOYSA-N
XLogP3.01
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid (CID 155103008) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid is C=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid?
The InChIKey is OMQUCMXWYDCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-2-5-21-20-6-3-4-7-22(20)35(31-21)26-24-25(34(17-28-24)16-23(37)38)29-27(30-26)33-14-12-32(13-15-33)18-8-10-19(36)11-9-18/h2-4,6-11,17,36H,1,5,12-16H2,(H,37,38).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid has a molecular weight of 510.56 g/mol, XLogP of 3.01, 7 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-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155103008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).