8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

C31H37FN6O3 — CID 66954324

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 66954324) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
• PubChem CID: 66954324
• Molecular Formula: C31H37FN6O3
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.29
• IUPAC Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1
• InChI: InChI=1S/C31H37FN6O3/c1-35-27-26(28(40)38(30(35)41)17-25(39)31-11-19-8-20(12-31)10-21(9-19)13-31)37(16-18-2-4-23(32)5-3-18)29(34-27)36-7-6-22-14-33-15-24(22)36/h2-5,19-22,24,33H,6-17H2,1H3
• InChIKey: JBJIBKNARMYAIP-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 94.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 66954324) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.

What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?

The InChIKey is JBJIBKNARMYAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-35-27-26(28(40)38(30(35)41)17-25(39)31-11-19-8-20(12-31)10-21(9-19)13-31)37(16-18-2-4-23(32)5-3-18)29(34-27)36-7-6-22-14-33-15-24(22)36/h2-5,19-22,24,33H,6-17H2,1H3.

What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 560.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66954324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).