7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
C118H111ClN32O12S2 — CID 158420378
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
SMILESCCCc1ccc(Cn2c(Cc3cn4ccccc4n3)nc3c2c(=O)[nH]c(=O)n3CC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12
InChIInChI=1S/C25H24N6O4.C25H26N6O2.C24H21ClN8O2S.C23H20N6O2.C21H20N6O2S/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18;1-3-7-17-9-11-18(12-10-17)15-31-21(14-19-16-29-13-6-5-8-20(29)26-19)27-23-22(31)24(32)28-25(33)30(23)4-2;1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16;30-22-20-21(29(17-9-10-17)23(31)26-22)25-19(28(20)13-15-6-2-1-3-7-15)12-16-14-27-11-5-4-8-18(27)24-16;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,28,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35);1-8,11,14,17H,9-10,12-13H2,(H,26,30,31);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29)
InChIKeyHAKMZGKBKYIODH-UHFFFAOYSA-N
MW2268.98 g/mol
LogP13.43
Rot. Bonds30
About 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (PubChem CID 158420378) has the molecular formula C118H111ClN32O12S2 and a molecular weight of 2268.98 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate |
|---|---|
| PubChem CID | 158420378 |
| Molecular Formula | C118H111ClN32O12S2 |
| Molecular Weight | 2268.98 g/mol |
| Exact Mass | 2266.82 |
| IUPAC Name | 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate |
| SMILES | CCCc1ccc(Cn2c(Cc3cn4ccccc4n3)nc3c2c(=O)[nH]c(=O)n3CC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12 |
| InChI | InChI=1S/C25H24N6O4.C25H26N6O2.C24H21ClN8O2S.C23H20N6O2.C21H20N6O2S/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18;1-3-7-17-9-11-18(12-10-17)15-31-21(14-19-16-29-13-6-5-8-20(29)26-19)27-23-22(31)24(32)28-25(33)30(23)4-2;1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16;30-22-20-21(29(17-9-10-17)23(31)26-22)25-19(28(20)13-15-6-2-1-3-7-15)12-16-14-27-11-5-4-8-18(27)24-16;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,28,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35);1-8,11,14,17H,9-10,12-13H2,(H,26,30,31);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29) |
| InChIKey | HAKMZGKBKYIODH-UHFFFAOYSA-N |
| XLogP | 13.43 |
| TPSA | 494.02 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 165 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2268.98 |
| LogP ≤ 5 | 13.43 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 41 |
Frequently Asked Questions
What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (CID 158420378) is 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is CCCc1ccc(Cn2c(Cc3cn4ccccc4n3)nc3c2c(=O)[nH]c(=O)n3CC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The InChIKey is HAKMZGKBKYIODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4.C25H26N6O2.C24H21ClN8O2S.C23H20N6O2.C21H20N6O2S/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18;1-3-7-17-9-11-18(12-10-17)15-31-21(14-19-16-29-13-6-5-8-20(29)26-19)27-23-22(31)24(32)28-25(33)30(23)4-2;1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16;30-22-20-21(29(17-9-10-17)23(31)26-22)25-19(28(20)13-15-6-2-1-3-7-15)12-16-14-27-11-5-4-8-18(27)24-16;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,28,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35);1-8,11,14,17H,9-10,12-13H2,(H,26,30,31);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29).
What are the key properties of 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate has a molecular weight of 2268.98 g/mol, XLogP of 13.43, 30 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-propylphenyl)methyl]purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is sourced from PubChem (CID 158420378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158420378 — identifiers, structure, computed properties (public domain)
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