Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
C61H60BrF6N21O15 — CID 157380999
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESCCOC(=O)CBr.CCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O.Cn1c2c(c(=O)[nH]c1=O)CC=N2
InChIInChI=1S/C20H16F3N7O3.C12H10F3N3.C10H12N4O4.C8H8N4O4.C7H7N3O2.C4H7BrO2/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-3-18-6(15)4-14-5-11-8-7(14)9(16)12-10(17)13(8)2;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14;1-10-5-4(2-3-8-5)6(11)9-7(10)12;1-2-7-4(6)3-5/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);5H,3-4H2,1-2H3,(H,12,16,17);3H,2H2,1H3,(H,13,14)(H,10,15,16);3H,2H2,1H3,(H,9,11,12);2-3H2,1H3
InChIKeyBKWMODBGCMSKAH-UHFFFAOYSA-N
MW1521.17 g/mol
LogP2.67
Rot. Bonds12
About Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 157380999) has the molecular formula C61H60BrF6N21O15 and a molecular weight of 1521.17 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
Molecular Properties
| Compound Name | Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine |
|---|---|
| PubChem CID | 157380999 |
| Molecular Formula | C61H60BrF6N21O15 |
| Molecular Weight | 1521.17 g/mol |
| Exact Mass | 1519.37 |
| IUPAC Name | ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine |
| SMILES | CCOC(=O)CBr.CCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O.Cn1c2c(c(=O)[nH]c1=O)CC=N2 |
| InChI | InChI=1S/C20H16F3N7O3.C12H10F3N3.C10H12N4O4.C8H8N4O4.C7H7N3O2.C4H7BrO2/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-3-18-6(15)4-14-5-11-8-7(14)9(16)12-10(17)13(8)2;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14;1-10-5-4(2-3-8-5)6(11)9-7(10)12;1-2-7-4(6)3-5/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);5H,3-4H2,1-2H3,(H,12,16,17);3H,2H2,1H3,(H,13,14)(H,10,15,16);3H,2H2,1H3,(H,9,11,12);2-3H2,1H3 |
| InChIKey | BKWMODBGCMSKAH-UHFFFAOYSA-N |
| XLogP | 2.67 |
| TPSA | 481.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1521.17 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 157380999) is ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is CCOC(=O)CBr.CCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O.Cn1c2c(c(=O)[nH]c1=O)CC=N2.
What is the InChIKey of Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is BKWMODBGCMSKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3.C12H10F3N3.C10H12N4O4.C8H8N4O4.C7H7N3O2.C4H7BrO2/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-3-18-6(15)4-14-5-11-8-7(14)9(16)12-10(17)13(8)2;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14;1-10-5-4(2-3-8-5)6(11)9-7(10)12;1-2-7-4(6)3-5/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);5H,3-4H2,1-2H3,(H,12,16,17);3H,2H2,1H3,(H,13,14)(H,10,15,16);3H,2H2,1H3,(H,9,11,12);2-3H2,1H3.
What are the key properties of Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 1521.17 g/mol, XLogP of 2.67, 12 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 157380999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157380999 — identifiers, structure, computed properties (public domain)
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