2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid

C24H22N8O3 — CID 155102963

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-c3cccc4[nH]ncc34)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H22N8O3/c33-16-6-4-15(5-7-16)30-8-10-31(11-9-30)24-27-21(17-2-1-3-19-18(17)12-26-29-19)22-23(28-24)32(14-25-22)13-20(34)35/h1-7,12,14,33H,8-11,13H2,(H,26,29)(H,34,35)
InChIKeyDJIYLLKCEGBBQC-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.49
Rot. Bonds5

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid (PubChem CID 155102963) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid
PubChem CID155102963
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-c3cccc4[nH]ncc34)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H22N8O3/c33-16-6-4-15(5-7-16)30-8-10-31(11-9-30)24-27-21(17-2-1-3-19-18(17)12-26-29-19)22-23(28-24)32(14-25-22)13-20(34)35/h1-7,12,14,33H,8-11,13H2,(H,26,29)(H,34,35)
InChIKeyDJIYLLKCEGBBQC-UHFFFAOYSA-N
XLogP2.49
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid (CID 155102963) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-c3cccc4[nH]ncc34)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid?
The InChIKey is DJIYLLKCEGBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c33-16-6-4-15(5-7-16)30-8-10-31(11-9-30)24-27-21(17-2-1-3-19-18(17)12-26-29-19)22-23(28-24)32(14-25-22)13-20(34)35/h1-7,12,14,33H,8-11,13H2,(H,26,29)(H,34,35).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid has a molecular weight of 470.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155102963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).