ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C25H24ClN9O3 — CID 155103036

IUPACethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nnc4ccc(Cl)cc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24ClN9O3/c1-2-38-21(37)14-34-15-27-22-23(34)28-25(29-24(22)35-20-13-16(26)3-8-19(20)30-31-35)33-11-9-32(10-12-33)17-4-6-18(36)7-5-17/h3-8,13,15,36H,2,9-12,14H2,1H3
InChIKeyILFOKBLOOWEIQG-UHFFFAOYSA-N
MW533.98 g/mol
LogP2.81
Rot. Bonds6

About ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155103036) has the molecular formula C25H24ClN9O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155103036
Molecular FormulaC25H24ClN9O3
Molecular Weight533.98 g/mol
Exact Mass533.17
IUPAC Nameethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nnc4ccc(Cl)cc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24ClN9O3/c1-2-38-21(37)14-34-15-27-22-23(34)28-25(29-24(22)35-20-13-16(26)3-8-19(20)30-31-35)33-11-9-32(10-12-33)17-4-6-18(36)7-5-17/h3-8,13,15,36H,2,9-12,14H2,1H3
InChIKeyILFOKBLOOWEIQG-UHFFFAOYSA-N
XLogP2.81
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate with MolForge

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Related Compounds

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
ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
CID 155102901
ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 164764055
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
CID 155103007
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
CID 165054887
ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
CID 158240757
4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762
ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate
CID 155102965
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
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 ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155103036) is ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3nnc4ccc(Cl)cc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is ILFOKBLOOWEIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN9O3/c1-2-38-21(37)14-34-15-27-22-23(34)28-25(29-24(22)35-20-13-16(26)3-8-19(20)30-31-35)33-11-9-32(10-12-33)17-4-6-18(36)7-5-17/h3-8,13,15,36H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 533.98 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155103036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).