2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid

C25H25N9O3 — CID 155102946

IUPAC2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C25H25N9O3/c1-25(2,23(36)37)33-15-27-20-21(33)29-24(30-22(20)34-18-6-4-3-5-16(18)13-28-34)32-11-9-31(10-12-32)19-8-7-17(35)14-26-19/h3-8,13-15,35H,9-12H2,1-2H3,(H,36,37)
InChIKeyXLUTUTSGYBZHFW-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.41
Rot. Bonds5

About 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid

2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid (PubChem CID 155102946) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
PubChem CID155102946
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C25H25N9O3/c1-25(2,23(36)37)33-15-27-20-21(33)29-24(30-22(20)34-18-6-4-3-5-16(18)13-28-34)32-11-9-31(10-12-32)19-8-7-17(35)14-26-19/h3-8,13-15,35H,9-12H2,1-2H3,(H,36,37)
InChIKeyXLUTUTSGYBZHFW-UHFFFAOYSA-N
XLogP2.41
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102938
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate
CID 164764116
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 167064069
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
CID 165054887
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
CID 155102949
[4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenyl]methanol;[6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]-3-pyridinyl]methanol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]-2-methylpropane-1,3-diol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]propane-1,3-diol
CID 165043071
tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
CID 155102910

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid (CID 155102946) is 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid?
The InChIKey is XLUTUTSGYBZHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-25(2,23(36)37)33-15-27-20-21(33)29-24(30-22(20)34-18-6-4-3-5-16(18)13-28-34)32-11-9-31(10-12-32)19-8-7-17(35)14-26-19/h3-8,13-15,35H,9-12H2,1-2H3,(H,36,37).
What are the key properties of 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid?
2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid has a molecular weight of 499.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155102946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).