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

C44H39ClF6N12O8S2 — CID 161040699

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

1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 161040699) has the molecular formula C44H39ClF6N12O8S2 and a molecular weight of 1077.45 g/mol. Its IUPAC name is 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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: 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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: 161040699
• Molecular Formula: C44H39ClF6N12O8S2
• Molecular Weight: 1077.45 g/mol
• Exact Mass: 1076.20
• IUPAC Name: 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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(F)(F)F)c(C)c3)n2)n(C)c1=O.Cc1cc(-c2nc(CC(=O)CCl)cs2)cnc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N7O4S.C13H10ClF3N2OS.C10H11N3O3/c1-10-4-12(5-25-16(10)21(22,23)24)18-28-13(8-36-18)27-14(33)7-30-9-26-17-15(30)19(34)31(6-11(2)32)20(35)29(17)3;1-7-2-8(5-18-11(7)13(15,16)17)12-19-9(6-21-12)3-10(20)4-14;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);2,5-6H,3-4H2,1H3;4H,3,5H2,1-2H3
• InChIKey: UAVOWDRRUQPLEL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 250.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 161040699) is 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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(F)(F)F)c(C)c3)n2)n(C)c1=O.Cc1cc(-c2nc(CC(=O)CCl)cs2)cnc1C(F)(F)F.

What is the InChIKey of 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 UAVOWDRRUQPLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O4S.C13H10ClF3N2OS.C10H11N3O3/c1-10-4-12(5-25-16(10)21(22,23)24)18-28-13(8-36-18)27-14(33)7-30-9-26-17-15(30)19(34)31(6-11(2)32)20(35)29(17)3;1-7-2-8(5-18-11(7)13(15,16)17)12-19-9(6-21-12)3-10(20)4-14;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);2,5-6H,3-4H2,1H3;4H,3,5H2,1-2H3.

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

1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 1077.45 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(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 161040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).