(5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
C69H59F11N22O6 — CID 160609952
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESCc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5nc(C)nc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)cc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H20F5N7O2.C23H20F3N7O2.C22H19F3N8O2/c1-11-4-6-13(7-5-11)22(3)16-18(34-21(22)38)32-17(33-20(16)37)15-10-36-19(30-12(2)35-36)14(31-15)8-9-23(25,26)24(27,28)29;1-12-5-7-13(8-6-12)22(2)16-18(32-21(22)35)30-17(31-20(16)34)15-10-33-19(27-11-28-33)14(29-15)4-3-9-23(24,25)26;1-11-5-6-14(26-8-11)21(2)15-17(32-20(21)35)30-16(31-19(15)34)13-9-33-18(27-10-28-33)12(29-13)4-3-7-22(23,24)25/h4-7,10H,8-9H2,1-3H3,(H2,32,33,34,37,38);5-8,10-11H,3-4,9H2,1-2H3,(H2,30,31,32,34,35);5-6,8-10H,3-4,7H2,1-2H3,(H2,30,31,32,34,35)/t2*22-;/m00./s1
InChIKeyRFJOHSWTRVXWTD-VRCDMBAWSA-N
MW1501.36 g/mol
LogP9.93
Rot. Bonds15
About (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
(5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 160609952) has the molecular formula C69H59F11N22O6 and a molecular weight of 1501.36 g/mol. Its IUPAC name is (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
Molecular Properties
| Compound Name | (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione |
|---|---|
| PubChem CID | 160609952 |
| Molecular Formula | C69H59F11N22O6 |
| Molecular Weight | 1501.36 g/mol |
| Exact Mass | 1500.48 |
| IUPAC Name | (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione |
| SMILES | Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5nc(C)nc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)cc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)cc1 |
| InChI | InChI=1S/C24H20F5N7O2.C23H20F3N7O2.C22H19F3N8O2/c1-11-4-6-13(7-5-11)22(3)16-18(34-21(22)38)32-17(33-20(16)37)15-10-36-19(30-12(2)35-36)14(31-15)8-9-23(25,26)24(27,28)29;1-12-5-7-13(8-6-12)22(2)16-18(32-21(22)35)30-17(31-20(16)34)15-10-33-19(27-11-28-33)14(29-15)4-3-9-23(24,25)26;1-11-5-6-14(26-8-11)21(2)15-17(32-20(21)35)30-16(31-19(15)34)13-9-33-18(27-10-28-33)12(29-13)4-3-7-22(23,24)25/h4-7,10H,8-9H2,1-3H3,(H2,32,33,34,37,38);5-8,10-11H,3-4,9H2,1-2H3,(H2,30,31,32,34,35);5-6,8-10H,3-4,7H2,1-2H3,(H2,30,31,32,34,35)/t2*22-;/m00./s1 |
| InChIKey | RFJOHSWTRVXWTD-VRCDMBAWSA-N |
| XLogP | 9.93 |
| TPSA | 366.68 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1501.36 |
| LogP ≤ 5 | 9.93 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 160609952) is (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)nc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5nc(C)nc5c(CCC(F)(F)C(F)(F)F)n4)[nH]c(=O)c32)cc1.Cc1ccc([C@]2(C)C(=O)Nc3nc(-c4cn5ncnc5c(CCCC(F)(F)F)n4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is RFJOHSWTRVXWTD-VRCDMBAWSA-N. The full InChI is InChI=1S/C24H20F5N7O2.C23H20F3N7O2.C22H19F3N8O2/c1-11-4-6-13(7-5-11)22(3)16-18(34-21(22)38)32-17(33-20(16)37)15-10-36-19(30-12(2)35-36)14(31-15)8-9-23(25,26)24(27,28)29;1-12-5-7-13(8-6-12)22(2)16-18(32-21(22)35)30-17(31-20(16)34)15-10-33-19(27-11-28-33)14(29-15)4-3-9-23(24,25)26;1-11-5-6-14(26-8-11)21(2)15-17(32-20(21)35)30-16(31-19(15)34)13-9-33-18(27-10-28-33)12(29-13)4-3-7-22(23,24)25/h4-7,10H,8-9H2,1-3H3,(H2,32,33,34,37,38);5-8,10-11H,3-4,9H2,1-2H3,(H2,30,31,32,34,35);5-6,8-10H,3-4,7H2,1-2H3,(H2,30,31,32,34,35)/t2*22-;/m00./s1.
What are the key properties of (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
(5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 1501.36 g/mol, XLogP of 9.93, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;(5S)-5-methyl-5-(4-methylphenyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-methyl-5-(5-methyl-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 160609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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