4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol

C25H26N8O2 — CID 155102949

IUPAC4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
SMILESCc1cc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCO)c4n3)CC2)ccc1O
InChIInChI=1S/C25H26N8O2/c1-17-14-19(6-7-21(17)35)30-8-10-31(11-9-30)25-28-23-22(26-16-32(23)12-13-34)24(29-25)33-20-5-3-2-4-18(20)15-27-33/h2-7,14-16,34-35H,8-13H2,1H3
InChIKeyMXAHPLOQVGCGHT-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.50
Rot. Bonds5

About 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol

4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol (PubChem CID 155102949) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
PubChem CID155102949
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
SMILESCc1cc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCO)c4n3)CC2)ccc1O
InChIInChI=1S/C25H26N8O2/c1-17-14-19(6-7-21(17)35)30-8-10-31(11-9-30)25-28-23-22(26-16-32(23)12-13-34)24(29-25)33-20-5-3-2-4-18(20)15-27-33/h2-7,14-16,34-35H,8-13H2,1H3
InChIKeyMXAHPLOQVGCGHT-UHFFFAOYSA-N
XLogP2.50
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol?
The IUPAC name of 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol (CID 155102949) is 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol.
What is the SMILES notation for 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol?
The canonical SMILES for 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol is Cc1cc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCO)c4n3)CC2)ccc1O.
What is the InChIKey of 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol?
The InChIKey is MXAHPLOQVGCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-17-14-19(6-7-21(17)35)30-8-10-31(11-9-30)25-28-23-22(26-16-32(23)12-13-34)24(29-25)33-20-5-3-2-4-18(20)15-27-33/h2-7,14-16,34-35H,8-13H2,1H3.
What are the key properties of 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol?
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol has a molecular weight of 470.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol is sourced from PubChem (CID 155102949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).