2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
C69H67F3N22O6 — CID 162069786
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESCCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C(C)(F)F)cn2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C)cc2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(F)c(C)c2)C(=O)N3)cn2ncnc12
InChIInChI=1S/C23H22F2N8O2.C23H22FN7O2.C23H23N7O2/c1-4-5-6-13-19-27-11-28-33(19)10-14(29-13)17-30-18-16(20(34)31-17)22(2,21(35)32-18)15-8-7-12(9-26-15)23(3,24)25;1-4-5-6-15-20-25-11-26-31(20)10-16(27-15)18-28-19-17(21(32)29-18)23(3,22(33)30-19)13-7-8-14(24)12(2)9-13;1-4-5-6-15-20-24-12-25-30(20)11-16(26-15)18-27-19-17(21(31)28-18)23(3,22(32)29-19)14-9-7-13(2)8-10-14/h7-11H,4-6H2,1-3H3,(H2,30,31,32,34,35);7-11H,4-6H2,1-3H3,(H2,28,29,30,32,33);7-12H,4-6H2,1-3H3,(H2,27,28,29,31,32)
InChIKeyZAXQCBCZFNMVRB-UHFFFAOYSA-N
MW1357.44 g/mol
LogP8.69
Rot. Bonds16
About 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 162069786) has the molecular formula C69H67F3N22O6 and a molecular weight of 1357.44 g/mol. Its IUPAC name is 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
Molecular Properties
| Compound Name | 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione |
|---|---|
| PubChem CID | 162069786 |
| Molecular Formula | C69H67F3N22O6 |
| Molecular Weight | 1357.44 g/mol |
| Exact Mass | 1356.56 |
| IUPAC Name | 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione |
| SMILES | CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C(C)(F)F)cn2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C)cc2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(F)c(C)c2)C(=O)N3)cn2ncnc12 |
| InChI | InChI=1S/C23H22F2N8O2.C23H22FN7O2.C23H23N7O2/c1-4-5-6-13-19-27-11-28-33(19)10-14(29-13)17-30-18-16(20(34)31-17)22(2,21(35)32-18)15-8-7-12(9-26-15)23(3,24)25;1-4-5-6-15-20-25-11-26-31(20)10-16(27-15)18-28-19-17(21(32)29-18)23(3,22(33)30-19)13-7-8-14(24)12(2)9-13;1-4-5-6-15-20-24-12-25-30(20)11-16(26-15)18-27-19-17(21(31)28-18)23(3,22(32)29-19)14-9-7-13(2)8-10-14/h7-11H,4-6H2,1-3H3,(H2,30,31,32,34,35);7-11H,4-6H2,1-3H3,(H2,28,29,30,32,33);7-12H,4-6H2,1-3H3,(H2,27,28,29,31,32) |
| InChIKey | ZAXQCBCZFNMVRB-UHFFFAOYSA-N |
| XLogP | 8.69 |
| TPSA | 366.68 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1357.44 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 162069786) is 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C(C)(F)F)cn2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(C)cc2)C(=O)N3)cn2ncnc12.CCCCc1nc(-c2nc3c(c(=O)[nH]2)C(C)(c2ccc(F)c(C)c2)C(=O)N3)cn2ncnc12.
What is the InChIKey of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is ZAXQCBCZFNMVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O2.C23H22FN7O2.C23H23N7O2/c1-4-5-6-13-19-27-11-28-33(19)10-14(29-13)17-30-18-16(20(34)31-17)22(2,21(35)32-18)15-8-7-12(9-26-15)23(3,24)25;1-4-5-6-15-20-25-11-26-31(20)10-16(27-15)18-28-19-17(21(32)29-18)23(3,22(33)30-19)13-7-8-14(24)12(2)9-13;1-4-5-6-15-20-24-12-25-30(20)11-16(26-15)18-27-19-17(21(31)28-18)23(3,22(32)29-19)14-9-7-13(2)8-10-14/h7-11H,4-6H2,1-3H3,(H2,30,31,32,34,35);7-11H,4-6H2,1-3H3,(H2,28,29,30,32,33);7-12H,4-6H2,1-3H3,(H2,27,28,29,31,32).
What are the key properties of 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 1357.44 g/mol, XLogP of 8.69, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[5-(1,1-difluoroethyl)-2-pyridinyl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-(4-fluoro-3-methylphenyl)-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 162069786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162069786 — identifiers, structure, computed properties (public domain)
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