2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione

C52H61F5N12O7 — CID 157160597

About 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione

2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione (PubChem CID 157160597) has the molecular formula C52H61F5N12O7 and a molecular weight of 1061.13 g/mol. Its IUPAC name is 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione
• PubChem CID: 157160597
• Molecular Formula: C52H61F5N12O7
• Molecular Weight: 1061.13 g/mol
• Exact Mass: 1060.47
• IUPAC Name: 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(C)(F)F)c4)c3)n2C(C)(C)OC(C)=O)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(C)(C)OC)n(CC)c1=O
• InChI: InChI=1S/C27H32F2N6O4.C25H29F3N6O3/c1-7-12-34-24(37)21-23(33(8-2)25(34)38)31-22(35(21)26(4,5)39-17(3)36)19-14-30-32(16-19)15-18-10-9-11-20(13-18)27(6,28)29;1-6-11-33-22(35)19-21(32(7-2)23(33)36)30-20(34(19)24(3,4)37-5)17-13-29-31(15-17)14-16-9-8-10-18(12-16)25(26,27)28/h9-11,13-14,16H,7-8,12,15H2,1-6H3;8-10,12-13,15H,6-7,11,14H2,1-5H3
• InChIKey: AMICJBUEBDGOIY-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 194.81 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.13
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?

The IUPAC name of 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione (CID 157160597) is 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione.

What is the SMILES notation for 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?

The canonical SMILES for 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(C)(F)F)c4)c3)n2C(C)(C)OC(C)=O)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(C)(C)OC)n(CC)c1=O.

What is the InChIKey of 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?

The InChIKey is AMICJBUEBDGOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4.C25H29F3N6O3/c1-7-12-34-24(37)21-23(33(8-2)25(34)38)31-22(35(21)26(4,5)39-17(3)36)19-14-30-32(16-19)15-18-10-9-11-20(13-18)27(6,28)29;1-6-11-33-22(35)19-21(32(7-2)23(33)36)30-20(34(19)24(3,4)37-5)17-13-29-31(15-17)14-16-9-8-10-18(12-16)25(26,27)28/h9-11,13-14,16H,7-8,12,15H2,1-6H3;8-10,12-13,15H,6-7,11,14H2,1-5H3.

What are the key properties of 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione?

2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione has a molecular weight of 1061.13 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]propan-2-yl acetate;3-ethyl-7-(2-methoxypropan-2-yl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-2,6-dione is sourced from PubChem (CID 157160597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).