6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione

C65H77ClIN33O3 — CID 158922544

IUPAC6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione
SMILESCN1CCOCC1.Cc1cccc2c1ncn2C.Cc1ncnc2nc[nH]c12.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1ccnc1.Cn1cnc2c(Cl)ncnc21.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc(I)c2c(N)ncnc21.Cn1ncc2c(N)ccnc21
InChIInChI=1S/C9H10N2.C8H10N4O2.C8H8N2.C7H8N4.C6H5ClN4.C6H6IN5.C6H7N5.C6H6N4.C5H11NO.C4H6N2/c1-7-4-3-5-8-9(7)10-6-11(8)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-11-7-5(4-10-11)6(8)2-3-9-7;1-11-3-10-4-5(7)8-2-9-6(4)11;1-12-6-3(4(7)11-12)5(8)9-2-10-6;1-11-3-10-4-5(7)8-2-9-6(4)11;1-4-5-6(9-2-7-4)10-3-8-5;1-6-2-4-7-5-3-6;1-6-3-2-5-4-6/h3-6H,1-2H3;4H,1-3H3;2-6H,1H3;2-4H,1H3,(H2,8,9);2-3H,1H3;2H,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9);2-3H,1H3,(H,7,8,9,10);2-5H2,1H3;2-4H,1H3
InChIKeyJIADEJSTHMHQSL-UHFFFAOYSA-N
MW1530.92 g/mol
LogP5.52
Rot. Bonds

About 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione

6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione (PubChem CID 158922544) has the molecular formula C65H77ClIN33O3 and a molecular weight of 1530.92 g/mol. Its IUPAC name is 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione
PubChem CID158922544
Molecular FormulaC65H77ClIN33O3
Molecular Weight1530.92 g/mol
Exact Mass1529.56
IUPAC Name6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione
SMILESCN1CCOCC1.Cc1cccc2c1ncn2C.Cc1ncnc2nc[nH]c12.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1ccnc1.Cn1cnc2c(Cl)ncnc21.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc(I)c2c(N)ncnc21.Cn1ncc2c(N)ccnc21
InChIInChI=1S/C9H10N2.C8H10N4O2.C8H8N2.C7H8N4.C6H5ClN4.C6H6IN5.C6H7N5.C6H6N4.C5H11NO.C4H6N2/c1-7-4-3-5-8-9(7)10-6-11(8)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-11-7-5(4-10-11)6(8)2-3-9-7;1-11-3-10-4-5(7)8-2-9-6(4)11;1-12-6-3(4(7)11-12)5(8)9-2-10-6;1-11-3-10-4-5(7)8-2-9-6(4)11;1-4-5-6(9-2-7-4)10-3-8-5;1-6-2-4-7-5-3-6;1-6-3-2-5-4-6/h3-6H,1-2H3;4H,1-3H3;2-6H,1H3;2-4H,1H3,(H2,8,9);2-3H,1H3;2H,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9);2-3H,1H3,(H,7,8,9,10);2-5H2,1H3;2-4H,1H3
InChIKeyJIADEJSTHMHQSL-UHFFFAOYSA-N
XLogP5.52
TPSA421.78 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.92
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione (CID 158922544) is 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione is CN1CCOCC1.Cc1cccc2c1ncn2C.Cc1ncnc2nc[nH]c12.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1ccnc1.Cn1cnc2c(Cl)ncnc21.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc(I)c2c(N)ncnc21.Cn1ncc2c(N)ccnc21.
What is the InChIKey of 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is JIADEJSTHMHQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C8H10N4O2.C8H8N2.C7H8N4.C6H5ClN4.C6H6IN5.C6H7N5.C6H6N4.C5H11NO.C4H6N2/c1-7-4-3-5-8-9(7)10-6-11(8)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-11-7-5(4-10-11)6(8)2-3-9-7;1-11-3-10-4-5(7)8-2-9-6(4)11;1-12-6-3(4(7)11-12)5(8)9-2-10-6;1-11-3-10-4-5(7)8-2-9-6(4)11;1-4-5-6(9-2-7-4)10-3-8-5;1-6-2-4-7-5-3-6;1-6-3-2-5-4-6/h3-6H,1-2H3;4H,1-3H3;2-6H,1H3;2-4H,1H3,(H2,8,9);2-3H,1H3;2H,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9);2-3H,1H3,(H,7,8,9,10);2-5H2,1H3;2-4H,1H3.
What are the key properties of 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione?
6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 1530.92 g/mol, XLogP of 5.52, 0 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-methylpurine;1,4-dimethylbenzimidazole;3-iodo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methylbenzimidazole;1-methylimidazole;4-methylmorpholine;9-methylpurin-6-amine;6-methyl-7H-purine;1-methylpyrazolo[3,4-b]pyridin-4-amine;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 158922544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).