7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
C118H102F3N35O11S3 — CID 158112407
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
InChIInChI=1S/C28H22F3N7O2.C25H22N8O3.C25H21N7O2S.C20H19N7O2S.C20H18N6O2S/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31;1-3-32-22-21(23(34)29-25(32)35)33(13-16-7-9-17(10-8-16)24-26-15(2)30-36-24)20(28-22)12-18-14-31-11-5-4-6-19(31)27-18;1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40);4-11,14H,3,12-13H2,1-2H3,(H,29,34,35);3-12,15H,2,13-14H2,1H3,(H,29,33,34);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28)
InChIKeyFQPDCJIVSVMWFJ-UHFFFAOYSA-N
MW2339.54 g/mol
LogP14.35
Rot. Bonds28
About 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione
7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione (PubChem CID 158112407) has the molecular formula C118H102F3N35O11S3 and a molecular weight of 2339.54 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione.
Molecular Properties
| Compound Name | 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione |
|---|---|
| PubChem CID | 158112407 |
| Molecular Formula | C118H102F3N35O11S3 |
| Molecular Weight | 2339.54 g/mol |
| Exact Mass | 2337.76 |
| IUPAC Name | 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione |
| SMILES | CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1 |
| InChI | InChI=1S/C28H22F3N7O2.C25H22N8O3.C25H21N7O2S.C20H19N7O2S.C20H18N6O2S/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31;1-3-32-22-21(23(34)29-25(32)35)33(13-16-7-9-17(10-8-16)24-26-15(2)30-36-24)20(28-22)12-18-14-31-11-5-4-6-19(31)27-18;1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40);4-11,14H,3,12-13H2,1-2H3,(H,29,34,35);3-12,15H,2,13-14H2,1H3,(H,29,33,34);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28) |
| InChIKey | FQPDCJIVSVMWFJ-UHFFFAOYSA-N |
| XLogP | 14.35 |
| TPSA | 527.49 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2339.54 |
| LogP ≤ 5 | 14.35 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 44 |
Frequently Asked Questions
What is the IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione (CID 158112407) is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is FQPDCJIVSVMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2.C25H22N8O3.C25H21N7O2S.C20H19N7O2S.C20H18N6O2S/c1-2-37-25-24(26(39)35-27(37)40)38(23(34-25)13-20-16-36-12-4-3-5-22(36)33-20)15-17-6-8-18(9-7-17)21-11-10-19(14-32-21)28(29,30)31;1-3-32-22-21(23(34)29-25(32)35)33(13-16-7-9-17(10-8-16)24-26-15(2)30-36-24)20(28-22)12-18-14-31-11-5-4-6-19(31)27-18;1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27;1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-12,14,16H,2,13,15H2,1H3,(H,35,39,40);4-11,14H,3,12-13H2,1-2H3,(H,29,34,35);3-12,15H,2,13-14H2,1H3,(H,29,33,34);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29);3-9,12H,2,10-11H2,1H3,(H,23,27,28).
What are the key properties of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione?
7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 2339.54 g/mol, XLogP of 14.35, 28 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158112407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158112407 — identifiers, structure, computed properties (public domain)
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