methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate

C26H26N8O3 — CID 155103782

IUPACmethyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
SMILESCOC(=O)CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-37-22(36)10-11-33-17-27-23-24(33)29-26(30-25(23)34-21-5-3-2-4-18(21)16-28-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19/h2-9,16-17,35H,10-15H2,1H3
InChIKeyCFQMGMUISISELF-UHFFFAOYSA-N
MW498.55 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate

methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate (PubChem CID 155103782) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
PubChem CID155103782
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Namemethyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
SMILESCOC(=O)CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-37-22(36)10-11-33-17-27-23-24(33)29-26(30-25(23)34-21-5-3-2-4-18(21)16-28-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19/h2-9,16-17,35H,10-15H2,1H3
InChIKeyCFQMGMUISISELF-UHFFFAOYSA-N
XLogP2.76
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
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-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 167064069
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102938
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-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
CID 155103007
tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
CID 155102910
2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
CID 155102946
4-[4-[6-(benzimidazol-1-yl)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]purin-2-yl]piperazin-1-yl]phenol
CID 164764185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate (CID 155103782) is methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate is COC(=O)CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
The InChIKey is CFQMGMUISISELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-37-22(36)10-11-33-17-27-23-24(33)29-26(30-25(23)34-21-5-3-2-4-18(21)16-28-34)32-14-12-31(13-15-32)19-6-8-20(35)9-7-19/h2-9,16-17,35H,10-15H2,1H3.
What are the key properties of methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate has a molecular weight of 498.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate is sourced from PubChem (CID 155103782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).