[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine

C29H31N5O4 — CID 131719616

IUPAC[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine
SMILESCC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.Cn1cnc2c(N)ncnc21
InChIInChI=1S/C23H24O4.C6H7N5/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25;1-11-3-10-4-5(7)8-2-9-6(4)11/h8-15H,3-7H2,1-2H3;2-3H,1H3,(H2,7,8,9)
InChIKeyVXCRILKPEDGNBV-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.25
Rot. Bonds4

About [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine

[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine (PubChem CID 131719616) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine
PubChem CID131719616
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine
SMILESCC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.Cn1cnc2c(N)ncnc21
InChIInChI=1S/C23H24O4.C6H7N5/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25;1-11-3-10-4-5(7)8-2-9-6(4)11/h8-15H,3-7H2,1-2H3;2-3H,1H3,(H2,7,8,9)
InChIKeyVXCRILKPEDGNBV-UHFFFAOYSA-N
XLogP5.25
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-acetyloxyphenyl)methoxy-[2-(6-aminopurin-9-yl)oxyethoxymethyl]phosphoryl]oxymethyl]phenyl] acetate
CID 10054049
(6-aminopurin-9-yl) acetate
CID 57119110
tetrakis(1,1,1,3,3,3-hexafluoropropan-2-ol);bis(9-methylpurin-6-amine)
CID 139202411
1-(6-aminopurin-9-yl)ethanone
CID 56662952
1,5-dimethylpyrimidine-2,4-dione;9-methylpurin-6-amine
CID 139146359
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
cyclopropane;9-methylpurine-2,6-diamine
CID 142265839
2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
CID 163729575
[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 155108832
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine?
The IUPAC name of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine (CID 131719616) is [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine is CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.Cn1cnc2c(N)ncnc21.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine?
The InChIKey is VXCRILKPEDGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4.C6H7N5/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25;1-11-3-10-4-5(7)8-2-9-6(4)11/h8-15H,3-7H2,1-2H3;2-3H,1H3,(H2,7,8,9).
What are the key properties of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine?
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine has a molecular weight of 513.60 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;9-methylpurin-6-amine is sourced from PubChem (CID 131719616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).