4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol

C27H23N9O — CID 155102877

IUPAC4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C27H23N9O/c37-22-9-7-20(8-10-22)33-12-14-34(15-13-33)27-31-25-24(29-18-35(25)21-5-3-11-28-17-21)26(32-27)36-23-6-2-1-4-19(23)16-30-36/h1-11,16-18,37H,12-15H2
InChIKeyQKNCJUWIJCHOSW-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.58
Rot. Bonds4

About 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol

4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol (PubChem CID 155102877) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
PubChem CID155102877
Molecular FormulaC27H23N9O
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C27H23N9O/c37-22-9-7-20(8-10-22)33-12-14-34(15-13-33)27-31-25-24(29-18-35(25)21-5-3-11-28-17-21)26(32-27)36-23-6-2-1-4-19(23)16-30-36/h1-11,16-18,37H,12-15H2
InChIKeyQKNCJUWIJCHOSW-UHFFFAOYSA-N
XLogP3.58
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102938
4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 167064069
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
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
2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
CID 155102946
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
CID 155103007
1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
CID 155102687
[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol (CID 155102877) is 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(-c5cccnc5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol?
The InChIKey is QKNCJUWIJCHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O/c37-22-9-7-20(8-10-22)33-12-14-34(15-13-33)27-31-25-24(29-18-35(25)21-5-3-11-28-17-21)26(32-27)36-23-6-2-1-4-19(23)16-30-36/h1-11,16-18,37H,12-15H2.
What are the key properties of 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol?
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol has a molecular weight of 489.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 155102877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).