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

C25H24N8O3 — CID 155103759

IUPACmethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O3/c1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14,16,34H,10-13,15H2,1H3
InChIKeyXDRJRPHRFZAGDP-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.37
Rot. Bonds5

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

methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (PubChem CID 155103759) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
PubChem CID155103759
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Namemethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O3/c1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14,16,34H,10-13,15H2,1H3
InChIKeyXDRJRPHRFZAGDP-UHFFFAOYSA-N
XLogP2.37
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (CID 155103759) is methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is COC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The InChIKey is XDRJRPHRFZAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14,16,34H,10-13,15H2,1H3.
What are the key properties of methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate has a molecular weight of 484.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is sourced from PubChem (CID 155103759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).