6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
C116H159FN48O7S — CID 157410545
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCC(C)c1nnc2c(=O)[nH]ccn12.CC(C)c1nnc2c(N)ccnn12.CC(C)n1cnc2c(NCCO)ccnc21.CCCNc1ccnc2c1ncn2C(C)C.CCOc1nc(C)nc2c1ncn2C(C)C.CCc1ncc2ncn(C(C)C)c2n1.COc1ccnc2c1ncn2C(C)C.CSc1ccnc2c1ncn2C(C)C.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc2c(nc(F)n2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C12H18N4.2C11H16N4O.C10H14N4.C10H13N3O.C10H13N3S.C9H11FN4O.C9H13N5.2C9H12N4O.C8H11N5.C8H10N4O/c1-4-6-13-10-5-7-14-12-11(10)15-8-16(12)9(2)3;1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-8(2)15-7-14-10-9(12-5-6-16)3-4-13-11(10)15;1-4-9-11-5-8-10(13-9)14(6-12-8)7(2)3;2*1-7(2)13-6-12-9-8(14-3)4-5-11-10(9)13;1-4(2)14-7-6(13-9(14)10)8(15)12-5(3)11-7;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;2*1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)7-11-12-8-6(9)3-4-10-13(7)8;1-5(2)6-10-11-7-8(13)9-3-4-12(6)7/h5,7-9H,4,6H2,1-3H3,(H,13,14);6-7H,5H2,1-4H3;3-4,7-8,16H,5-6H2,1-2H3,(H,12,13);5-7H,4H2,1-3H3;2*4-7H,1-3H3;4H,1-3H3,(H,11,12,15);4-5H,1-3H3,(H2,10,12,13);2*4-5H,1-3H3,(H,11,12,14);3-5H,9H2,1-2H3;3-5H,1-2H3,(H,9,13)
InChIKeyBOFSGIMBIPWSNI-UHFFFAOYSA-N
MW2388.94 g/mol
LogP18.92
Rot. Bonds23
About 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 157410545) has the molecular formula C116H159FN48O7S and a molecular weight of 2388.94 g/mol. Its IUPAC name is 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
Molecular Properties
| Compound Name | 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine |
|---|---|
| PubChem CID | 157410545 |
| Molecular Formula | C116H159FN48O7S |
| Molecular Weight | 2388.94 g/mol |
| Exact Mass | 2387.33 |
| IUPAC Name | 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine |
| SMILES | CC(C)c1nnc2c(=O)[nH]ccn12.CC(C)c1nnc2c(N)ccnn12.CC(C)n1cnc2c(NCCO)ccnc21.CCCNc1ccnc2c1ncn2C(C)C.CCOc1nc(C)nc2c1ncn2C(C)C.CCc1ncc2ncn(C(C)C)c2n1.COc1ccnc2c1ncn2C(C)C.CSc1ccnc2c1ncn2C(C)C.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc2c(nc(F)n2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1 |
| InChI | InChI=1S/C12H18N4.2C11H16N4O.C10H14N4.C10H13N3O.C10H13N3S.C9H11FN4O.C9H13N5.2C9H12N4O.C8H11N5.C8H10N4O/c1-4-6-13-10-5-7-14-12-11(10)15-8-16(12)9(2)3;1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-8(2)15-7-14-10-9(12-5-6-16)3-4-13-11(10)15;1-4-9-11-5-8-10(13-9)14(6-12-8)7(2)3;2*1-7(2)13-6-12-9-8(14-3)4-5-11-10(9)13;1-4(2)14-7-6(13-9(14)10)8(15)12-5(3)11-7;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;2*1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)7-11-12-8-6(9)3-4-10-13(7)8;1-5(2)6-10-11-7-8(13)9-3-4-12(6)7/h5,7-9H,4,6H2,1-3H3,(H,13,14);6-7H,5H2,1-4H3;3-4,7-8,16H,5-6H2,1-2H3,(H,12,13);5-7H,4H2,1-3H3;2*4-7H,1-3H3;4H,1-3H3,(H,11,12,15);4-5H,1-3H3,(H2,10,12,13);2*4-5H,1-3H3,(H,11,12,14);3-5H,9H2,1-2H3;3-5H,1-2H3,(H,9,13) |
| InChIKey | BOFSGIMBIPWSNI-UHFFFAOYSA-N |
| XLogP | 18.92 |
| TPSA | 665.27 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 173 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2388.94 |
| LogP ≤ 5 | 18.92 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 52 |
Frequently Asked Questions
What is the IUPAC name of 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 157410545) is 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is CC(C)c1nnc2c(=O)[nH]ccn12.CC(C)c1nnc2c(N)ccnn12.CC(C)n1cnc2c(NCCO)ccnc21.CCCNc1ccnc2c1ncn2C(C)C.CCOc1nc(C)nc2c1ncn2C(C)C.CCc1ncc2ncn(C(C)C)c2n1.COc1ccnc2c1ncn2C(C)C.CSc1ccnc2c1ncn2C(C)C.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc2c(nc(F)n2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is BOFSGIMBIPWSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.2C11H16N4O.C10H14N4.C10H13N3O.C10H13N3S.C9H11FN4O.C9H13N5.2C9H12N4O.C8H11N5.C8H10N4O/c1-4-6-13-10-5-7-14-12-11(10)15-8-16(12)9(2)3;1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-8(2)15-7-14-10-9(12-5-6-16)3-4-13-11(10)15;1-4-9-11-5-8-10(13-9)14(6-12-8)7(2)3;2*1-7(2)13-6-12-9-8(14-3)4-5-11-10(9)13;1-4(2)14-7-6(13-9(14)10)8(15)12-5(3)11-7;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;2*1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)7-11-12-8-6(9)3-4-10-13(7)8;1-5(2)6-10-11-7-8(13)9-3-4-12(6)7/h5,7-9H,4,6H2,1-3H3,(H,13,14);6-7H,5H2,1-4H3;3-4,7-8,16H,5-6H2,1-2H3,(H,12,13);5-7H,4H2,1-3H3;2*4-7H,1-3H3;4H,1-3H3,(H,11,12,15);4-5H,1-3H3,(H2,10,12,13);2*4-5H,1-3H3,(H,11,12,14);3-5H,9H2,1-2H3;3-5H,1-2H3,(H,9,13).
What are the key properties of 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 2388.94 g/mol, XLogP of 18.92, 23 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-methyl-9-propan-2-ylpurine;2-ethyl-9-propan-2-ylpurine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;7-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine;2-methyl-9-propan-2-ylpurin-6-amine;bis(2-methyl-9-propan-2-yl-1H-purin-6-one);7-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-[(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]ethanol;3-propan-2-yl-N-propylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 157410545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157410545 — identifiers, structure, computed properties (public domain)
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