methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate

C23H23N7O3 — CID 155102713

IUPACmethyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(N)nc(N4CCN(c5ccc(O)cc5)CC4)nc32)cc1
InChIInChI=1S/C23H23N7O3/c1-33-22(32)15-2-4-17(5-3-15)30-14-25-19-20(24)26-23(27-21(19)30)29-12-10-28(11-13-29)16-6-8-18(31)9-7-16/h2-9,14,31H,10-13H2,1H3,(H2,24,26,27)
InChIKeyNCPQQMJWNNNMRI-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.22
Rot. Bonds4

About methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate

methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate (PubChem CID 155102713) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
PubChem CID155102713
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(N)nc(N4CCN(c5ccc(O)cc5)CC4)nc32)cc1
InChIInChI=1S/C23H23N7O3/c1-33-22(32)15-2-4-17(5-3-15)30-14-25-19-20(24)26-23(27-21(19)30)29-12-10-28(11-13-29)16-6-8-18(31)9-7-16/h2-9,14,31H,10-13H2,1H3,(H2,24,26,27)
InChIKeyNCPQQMJWNNNMRI-UHFFFAOYSA-N
XLogP2.22
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate with MolForge

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Related Compounds

4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]-N-methylbenzamide
CID 155102861
4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102719
1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
CID 165000825
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol
CID 155102768
4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol
CID 165106064
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-(4-hydroxyphenyl)piperidin-4-ol;4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol;1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-phenylpiperidin-4-ol;4-[4-[6-[[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]-9-pyridin-4-ylpurin-2-yl]piperazin-1-yl]phenol;2-[methyl-[2-(4-phenylpiperazin-1-yl)-9-pyridin-4-ylpurin-6-yl]amino]acetic acid
CID 165065030
4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate?
The IUPAC name of methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate (CID 155102713) is methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate?
The canonical SMILES for methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate is COC(=O)c1ccc(-n2cnc3c(N)nc(N4CCN(c5ccc(O)cc5)CC4)nc32)cc1.
What is the InChIKey of methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate?
The InChIKey is NCPQQMJWNNNMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-33-22(32)15-2-4-17(5-3-15)30-14-25-19-20(24)26-23(27-21(19)30)29-12-10-28(11-13-29)16-6-8-18(31)9-7-16/h2-9,14,31H,10-13H2,1H3,(H2,24,26,27).
What are the key properties of methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate?
methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate has a molecular weight of 445.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate is sourced from PubChem (CID 155102713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).