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

C24H23N9O — CID 167064069

IUPAC4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
SMILES[H]/N=C/Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H23N9O/c25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-9,15-16,25,34H,10-14H2/b25-9+
InChIKeyYXPOXMDPCZCVDI-YCPBAFNGSA-N
MW453.51 g/mol
LogP2.85
Rot. Bonds5

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

4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 167064069) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID167064069
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
SMILES[H]/N=C/Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C24H23N9O/c25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-9,15-16,25,34H,10-14H2/b25-9+
InChIKeyYXPOXMDPCZCVDI-YCPBAFNGSA-N
XLogP2.85
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
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
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102938
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
CID 155102949
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
CID 155103007
2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
CID 155102946
tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
CID 155102910
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 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol (CID 167064069) is 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol is [H]/N=C/Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is YXPOXMDPCZCVDI-YCPBAFNGSA-N. The full InChI is InChI=1S/C24H23N9O/c25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-9,15-16,25,34H,10-14H2/b25-9+.
What are the key properties of 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 453.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 167064069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).