4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide

C26H30IN7O2 — CID 91038675

IUPAC4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
SMILESCCN(CC)N(CC)C(=O)c1ccc(Cn2cnc3c(OCc4ccc(I)cc4)nc(N)nc32)cc1
InChIInChI=1S/C26H30IN7O2/c1-4-33(5-2)34(6-3)25(35)20-11-7-18(8-12-20)15-32-17-29-22-23(32)30-26(28)31-24(22)36-16-19-9-13-21(27)14-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,28,30,31)
InChIKeyKJTMPUDXEHZDBZ-UHFFFAOYSA-N
MW599.48 g/mol
LogP4.36
Rot. Bonds10

About 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide

4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide (PubChem CID 91038675) has the molecular formula C26H30IN7O2 and a molecular weight of 599.48 g/mol. Its IUPAC name is 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide.

Molecular Properties

Compound Name4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
PubChem CID91038675
Molecular FormulaC26H30IN7O2
Molecular Weight599.48 g/mol
Exact Mass599.15
IUPAC Name4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
SMILESCCN(CC)N(CC)C(=O)c1ccc(Cn2cnc3c(OCc4ccc(I)cc4)nc(N)nc32)cc1
InChIInChI=1S/C26H30IN7O2/c1-4-33(5-2)34(6-3)25(35)20-11-7-18(8-12-20)15-32-17-29-22-23(32)30-26(28)31-24(22)36-16-19-9-13-21(27)14-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,28,30,31)
InChIKeyKJTMPUDXEHZDBZ-UHFFFAOYSA-N
XLogP4.36
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide with MolForge

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Related Compounds

methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
[4-[(2-amino-9-iodopurin-6-yl)oxymethyl]phenyl]methanol
CID 176574929
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea
CID 86342466
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide?
The IUPAC name of 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide (CID 91038675) is 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide.
What is the SMILES notation for 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide?
The canonical SMILES for 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide is CCN(CC)N(CC)C(=O)c1ccc(Cn2cnc3c(OCc4ccc(I)cc4)nc(N)nc32)cc1.
What is the InChIKey of 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide?
The InChIKey is KJTMPUDXEHZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN7O2/c1-4-33(5-2)34(6-3)25(35)20-11-7-18(8-12-20)15-32-17-29-22-23(32)30-26(28)31-24(22)36-16-19-9-13-21(27)14-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,28,30,31).
What are the key properties of 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide?
4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide has a molecular weight of 599.48 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide is sourced from PubChem (CID 91038675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).