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

C24H22N8O3 — CID 155102947

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H22N8O3/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h1-8,13,15,33H,9-12,14H2,(H,34,35)
InChIKeyPASZDYGJUNGMMV-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.28
Rot. Bonds5

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

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (PubChem CID 155102947) 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-indazol-1-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
PubChem CID155102947
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H22N8O3/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h1-8,13,15,33H,9-12,14H2,(H,34,35)
InChIKeyPASZDYGJUNGMMV-UHFFFAOYSA-N
XLogP2.28
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.28
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]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (CID 155102947) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-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]acetic acid?
The InChIKey is PASZDYGJUNGMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h1-8,13,15,33H,9-12,14H2,(H,34,35).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid has a molecular weight of 470.49 g/mol, XLogP of 2.28, 5 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]acetic acid is sourced from PubChem (CID 155102947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).