2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine
C47H50BrClN16O2 — CID 161387361
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine
SMILESCc1ccn2cc(C3CC3c3nc4c(C)ncc(C)n4n3)nc2c1.Cc1ccnc(N)c1.Cc1ncc(C)n2nc(C3CC3C(=O)CBr)nc12.Cc1ncc(C)n2nc(C3CC3C(=O)Cl)nc12
InChIInChI=1S/C18H18N6.C12H13BrN4O.C11H11ClN4O.C6H8N2/c1-10-4-5-23-9-15(20-16(23)6-10)13-7-14(13)17-21-18-12(3)19-8-11(2)24(18)22-17;1-6-5-14-7(2)12-15-11(16-17(6)12)9-3-8(9)10(18)4-13;1-5-4-13-6(2)11-14-10(15-16(5)11)8-3-7(8)9(12)17;1-5-2-3-8-6(7)4-5/h4-6,8-9,13-14H,7H2,1-3H3;5,8-9H,3-4H2,1-2H3;4,7-8H,3H2,1-2H3;2-4H,1H3,(H2,7,8)
InChIKeyVSNHQMOEKMILPY-UHFFFAOYSA-N
MW986.38 g/mol
LogP7.36
Rot. Bonds7
About 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine
2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine (PubChem CID 161387361) has the molecular formula C47H50BrClN16O2 and a molecular weight of 986.38 g/mol. Its IUPAC name is 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine.
Molecular Properties
| Compound Name | 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine |
|---|---|
| PubChem CID | 161387361 |
| Molecular Formula | C47H50BrClN16O2 |
| Molecular Weight | 986.38 g/mol |
| Exact Mass | 984.32 |
| IUPAC Name | 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine |
| SMILES | Cc1ccn2cc(C3CC3c3nc4c(C)ncc(C)n4n3)nc2c1.Cc1ccnc(N)c1.Cc1ncc(C)n2nc(C3CC3C(=O)CBr)nc12.Cc1ncc(C)n2nc(C3CC3C(=O)Cl)nc12 |
| InChI | InChI=1S/C18H18N6.C12H13BrN4O.C11H11ClN4O.C6H8N2/c1-10-4-5-23-9-15(20-16(23)6-10)13-7-14(13)17-21-18-12(3)19-8-11(2)24(18)22-17;1-6-5-14-7(2)12-15-11(16-17(6)12)9-3-8(9)10(18)4-13;1-5-4-13-6(2)11-14-10(15-16(5)11)8-3-7(8)9(12)17;1-5-2-3-8-6(7)4-5/h4-6,8-9,13-14H,7H2,1-3H3;5,8-9H,3-4H2,1-2H3;4,7-8H,3H2,1-2H3;2-4H,1H3,(H2,7,8) |
| InChIKey | VSNHQMOEKMILPY-UHFFFAOYSA-N |
| XLogP | 7.36 |
| TPSA | 219.59 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 986.38 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine?
The IUPAC name of 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine (CID 161387361) is 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine.
What is the SMILES notation for 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine?
The canonical SMILES for 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine is Cc1ccn2cc(C3CC3c3nc4c(C)ncc(C)n4n3)nc2c1.Cc1ccnc(N)c1.Cc1ncc(C)n2nc(C3CC3C(=O)CBr)nc12.Cc1ncc(C)n2nc(C3CC3C(=O)Cl)nc12.
What is the InChIKey of 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine?
The InChIKey is VSNHQMOEKMILPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6.C12H13BrN4O.C11H11ClN4O.C6H8N2/c1-10-4-5-23-9-15(20-16(23)6-10)13-7-14(13)17-21-18-12(3)19-8-11(2)24(18)22-17;1-6-5-14-7(2)12-15-11(16-17(6)12)9-3-8(9)10(18)4-13;1-5-4-13-6(2)11-14-10(15-16(5)11)8-3-7(8)9(12)17;1-5-2-3-8-6(7)4-5/h4-6,8-9,13-14H,7H2,1-3H3;5,8-9H,3-4H2,1-2H3;4,7-8H,3H2,1-2H3;2-4H,1H3,(H2,7,8).
What are the key properties of 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine?
2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine has a molecular weight of 986.38 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]ethanone;5,8-dimethyl-2-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyrazine;2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropane-1-carbonyl chloride;4-methylpyridin-2-amine is sourced from PubChem (CID 161387361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161387361 — identifiers, structure, computed properties (public domain)
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