methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate

C69H112Cl4N14O6 — CID 165052247

IUPACmethyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate
SMILESCNc1nc(Cl)nc2ncn(CCCCCCCCCCCCCCCC(=O)OC)c12.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(Cl)c21.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(N(C)C)c21
InChIInChI=1S/C24H40ClN5O2.C23H38ClN5O2.C22H34Cl2N4O2/c1-29(2)23-21-22(27-24(25)28-23)26-19-30(21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(31)32-3;1-25-21-20-22(28-23(24)27-21)26-18-29(20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(30)31-2;1-30-18(29)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-17-25-21-19(28)20(23)26-22(24)27-21/h19H,4-18H2,1-3H3;18H,3-17H2,1-2H3,(H,25,27,28);17H,2-16H2,1H3
InChIKeyPVSIFCQODWHINS-UHFFFAOYSA-N
MW1375.56 g/mol
LogP19.10
Rot. Bonds50

About methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate

methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate (PubChem CID 165052247) has the molecular formula C69H112Cl4N14O6 and a molecular weight of 1375.56 g/mol. Its IUPAC name is methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate.

Molecular Properties

Compound Namemethyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate
PubChem CID165052247
Molecular FormulaC69H112Cl4N14O6
Molecular Weight1375.56 g/mol
Exact Mass1372.76
IUPAC Namemethyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate
SMILESCNc1nc(Cl)nc2ncn(CCCCCCCCCCCCCCCC(=O)OC)c12.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(Cl)c21.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(N(C)C)c21
InChIInChI=1S/C24H40ClN5O2.C23H38ClN5O2.C22H34Cl2N4O2/c1-29(2)23-21-22(27-24(25)28-23)26-19-30(21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(31)32-3;1-25-21-20-22(28-23(24)27-21)26-18-29(20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(30)31-2;1-30-18(29)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-17-25-21-19(28)20(23)26-22(24)27-21/h19H,4-18H2,1-3H3;18H,3-17H2,1-2H3,(H,25,27,28);17H,2-16H2,1H3
InChIKeyPVSIFCQODWHINS-UHFFFAOYSA-N
XLogP19.10
TPSA224.97 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.56
LogP ≤ 519.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate with MolForge

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Related Compounds

2-chloro-9-(17-methoxy-17-oxoheptadecyl)-6-[2-(sulfinoamino)ethylamino]purine
CID 175185856
methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
CID 155689578
2-(2,6-dichloropurin-7-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 177001296
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine
CID 90318245
ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate
CID 154585641
N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 82460256
5-[2-(2,6-dichloropurin-7-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19804632
methyl 2-(4,5-dichloroimidazol-1-yl)acetate
CID 45491733
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate?
The IUPAC name of methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate (CID 165052247) is methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate.
What is the SMILES notation for methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate?
The canonical SMILES for methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate is CNc1nc(Cl)nc2ncn(CCCCCCCCCCCCCCCC(=O)OC)c12.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(Cl)c21.COC(=O)CCCCCCCCCCCCCCCn1cnc2nc(Cl)nc(N(C)C)c21.
What is the InChIKey of methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate?
The InChIKey is PVSIFCQODWHINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40ClN5O2.C23H38ClN5O2.C22H34Cl2N4O2/c1-29(2)23-21-22(27-24(25)28-23)26-19-30(21)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(31)32-3;1-25-21-20-22(28-23(24)27-21)26-18-29(20)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(30)31-2;1-30-18(29)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-17-25-21-19(28)20(23)26-22(24)27-21/h19H,4-18H2,1-3H3;18H,3-17H2,1-2H3,(H,25,27,28);17H,2-16H2,1H3.
What are the key properties of methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate?
methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate has a molecular weight of 1375.56 g/mol, XLogP of 19.10, 50 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[2-chloro-6-(dimethylamino)purin-7-yl]hexadecanoate;methyl 16-[2-chloro-6-(methylamino)purin-7-yl]hexadecanoate;methyl 16-(2,6-dichloropurin-7-yl)hexadecanoate is sourced from PubChem (CID 165052247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).