ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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

C64H72BrF6N21O15 — CID 158576790

About ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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;methane;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 158576790) has the molecular formula C64H72BrF6N21O15 and a molecular weight of 1569.30 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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;methane;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: 158576790
• Molecular Formula: C64H72BrF6N21O15
• Molecular Weight: 1569.30 g/mol
• Exact Mass: 1567.46
• IUPAC Name: ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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: C.C.C.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.C4H7BrO2.3CH4/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;3*1H4
• InChIKey: HSTKVUXTXFIRRH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 481.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.30
LogP ≤ 5	4.58
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;methane;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;methane;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 158576790) is ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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;methane;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;methane;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 C.C.C.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;methane;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 HSTKVUXTXFIRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3.C12H10F3N3.C10H12N4O4.C8H8N4O4.C7H7N3O2.C4H7BrO2.3CH4/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;3*1H4.

What are the key properties of ethyl 2-bromoacetate;ethyl 2-(3-methyl-2,6-dioxopurin-7-yl)acetate;methane;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;methane;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 1569.30 g/mol, XLogP of 4.58, 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;methane;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 158576790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).