2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C32H30F3N11O7S — CID 145049367

About 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 145049367) has the molecular formula C32H30F3N11O7S and a molecular weight of 769.72 g/mol. Its IUPAC name is 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 145049367
• Molecular Formula: C32H30F3N11O7S
• Molecular Weight: 769.72 g/mol
• Exact Mass: 769.20
• IUPAC Name: 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• SMILES: CC(=O)Cn1c(=O)c2[nH]cnc2n(C(C)CCC(=O)Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)c1=O
• InChI: InChI=1S/C32H30F3N11O7S/c1-15-7-18(8-36-24(15)32(33,34)35)27-41-20(12-54-27)40-21(49)11-43-14-39-26-23(43)29(51)45(30(52)42(26)4)10-19(48)6-5-16(2)46-25-22(37-13-38-25)28(50)44(31(46)53)9-17(3)47/h7-8,12-14,16H,5-6,9-11H2,1-4H3,(H,37,38)(H,40,49)
• InChIKey: WBIMRGXJPVMRBL-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 223.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.72
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 145049367) is 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is CC(=O)Cn1c(=O)c2[nH]cnc2n(C(C)CCC(=O)Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)c1=O.

What is the InChIKey of 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is WBIMRGXJPVMRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N11O7S/c1-15-7-18(8-36-24(15)32(33,34)35)27-41-20(12-54-27)40-21(49)11-43-14-39-26-23(43)29(51)45(30(52)42(26)4)10-19(48)6-5-16(2)46-25-22(37-13-38-25)28(50)44(31(46)53)9-17(3)47/h7-8,12-14,16H,5-6,9-11H2,1-4H3,(H,37,38)(H,40,49).

What are the key properties of 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 769.72 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[2,6-dioxo-1-(2-oxopropyl)-7H-purin-3-yl]-2-oxohexyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 145049367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).