2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C20H28F3N7O5 — CID 66954443

About 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 66954443) has the molecular formula C20H28F3N7O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66954443
• Molecular Formula: C20H28F3N7O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NC(=O)Cn1c(N2CCC3CNCC32)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N7O3.C2HF3O2/c1-10(2)20-13(26)9-25-14-15(22(3)18(28)23(4)16(14)27)21-17(25)24-6-5-11-7-19-8-12(11)24;3-2(4,5)1(6)7/h10-12,19H,5-9H2,1-4H3,(H,20,26);(H,6,7)
• InChIKey: ZDKFBISEPZRLDC-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 66954443) is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)Cn1c(N2CCC3CNCC32)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZDKFBISEPZRLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3.C2HF3O2/c1-10(2)20-13(26)9-25-14-15(22(3)18(28)23(4)16(14)27)21-17(25)24-6-5-11-7-19-8-12(11)24;3-2(4,5)1(6)7/h10-12,19H,5-9H2,1-4H3,(H,20,26);(H,6,7).

What are the key properties of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?

2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.48 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66954443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).