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

C43H38ClF6N13O8S2 — CID 158560753

About 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158560753) has the molecular formula C43H38ClF6N13O8S2 and a molecular weight of 1078.43 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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158560753
• Molecular Formula: C43H38ClF6N13O8S2
• Molecular Weight: 1078.43 g/mol
• Exact Mass: 1077.20
• IUPAC Name: 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(=O)Cn1c(=O)c2c(n(C)c1=O)N=CC2.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2nc(NC(=O)CCl)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N7O4S.C12H9ClF3N3OS.C10H11N3O3/c1-10(32)6-31-19(34)16-17(29(3)20(31)35)26-9-30(16)7-15(33)27-14-8-36-18(28-14)12-4-13(21(22,23)24)11(2)25-5-12;1-6-8(12(14,15)16)2-7(4-17-6)11-19-9(5-21-11)18-10(20)3-13;1-6(14)5-13-9(15)7-3-4-11-8(7)12(2)10(13)16/h4-5,8-9H,6-7H2,1-3H3,(H,27,33);2,4-5H,3H2,1H3,(H,18,20);4H,3,5H2,1-2H3
• InChIKey: HQVWWLQSNLQTDQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 262.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.43
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158560753) is 2-chloro-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(=O)Cn1c(=O)c2c(n(C)c1=O)N=CC2.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2nc(NC(=O)CCl)cs2)cc1C(F)(F)F.

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

The InChIKey is HQVWWLQSNLQTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O4S.C12H9ClF3N3OS.C10H11N3O3/c1-10(32)6-31-19(34)16-17(29(3)20(31)35)26-9-30(16)7-15(33)27-14-8-36-18(28-14)12-4-13(21(22,23)24)11(2)25-5-12;1-6-8(12(14,15)16)2-7(4-17-6)11-19-9(5-21-11)18-10(20)3-13;1-6(14)5-13-9(15)7-3-4-11-8(7)12(2)10(13)16/h4-5,8-9H,6-7H2,1-3H3,(H,27,33);2,4-5H,3H2,1H3,(H,18,20);4H,3,5H2,1-2H3.

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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1078.43 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 21 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-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158560753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).