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

C33H38F4N6O5 — CID 66954323

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37FN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,19-22,24,33H,6-17H2,1H3;(H,6,7)
InChIKeyPZWUAZQBZHMKDO-UHFFFAOYSA-N
MW674.70 g/mol
LogP3.30
Rot. Bonds6

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

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 66954323) has the molecular formula C33H38F4N6O5 and a molecular weight of 674.70 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID66954323
Molecular FormulaC33H38F4N6O5
Molecular Weight674.70 g/mol
Exact Mass674.28
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37FN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,19-22,24,33H,6-17H2,1H3;(H,6,7)
InChIKeyPZWUAZQBZHMKDO-UHFFFAOYSA-N
XLogP3.30
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 66954323) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is PZWUAZQBZHMKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-5,19-22,24,33H,6-17H2,1H3;(H,6,7).
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 674.70 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66954323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).