2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C37H30ClF6N13O6S2 — CID 159389826

About 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 159389826) has the molecular formula C37H30ClF6N13O6S2 and a molecular weight of 966.31 g/mol. Its IUPAC name is 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159389826
• Molecular Formula: C37H30ClF6N13O6S2
• Molecular Weight: 966.31 g/mol
• Exact Mass: 965.15
• IUPAC Name: 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ncc(-c2nc(NC(=O)CCl)cs2)cc1C(F)(F)F.Cc1ncc(-c2nc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cc1C(F)(F)F.Cn1c2c(c(=O)[nH]c1=O)CC=N2
• InChI: InChI=1S/C18H14F3N7O3S.C12H9ClF3N3OS.C7H7N3O2/c1-8-10(18(19,20)21)3-9(4-22-8)16-25-11(6-32-16)24-12(29)5-28-7-23-14-13(28)15(30)26-17(31)27(14)2;1-6-8(12(14,15)16)2-7(4-17-6)11-19-9(5-21-11)18-10(20)3-13;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h3-4,6-7H,5H2,1-2H3,(H,24,29)(H,26,30,31);2,4-5H,3H2,1H3,(H,18,20);3H,2H2,1H3,(H,9,11,12)
• InChIKey: LLYWGPDFGVJKFS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 249.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.31
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 159389826) is 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1ncc(-c2nc(NC(=O)CCl)cs2)cc1C(F)(F)F.Cc1ncc(-c2nc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cc1C(F)(F)F.Cn1c2c(c(=O)[nH]c1=O)CC=N2.

What is the InChIKey of 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LLYWGPDFGVJKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O3S.C12H9ClF3N3OS.C7H7N3O2/c1-8-10(18(19,20)21)3-9(4-22-8)16-25-11(6-32-16)24-12(29)5-28-7-23-14-13(28)15(30)26-17(31)27(14)2;1-6-8(12(14,15)16)2-7(4-17-6)11-19-9(5-21-11)18-10(20)3-13;1-10-5-4(2-3-8-5)6(11)9-7(10)12/h3-4,6-7H,5H2,1-2H3,(H,24,29)(H,26,30,31);2,4-5H,3H2,1H3,(H,18,20);3H,2H2,1H3,(H,9,11,12).

What are the key properties of 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 966.31 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159389826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).