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

C26H33FN6O2 — CID 66954015

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc(N1CCC3CNCC31)n2CC1CCCCC1
InChIInChI=1S/C26H33FN6O2/c1-30-23-22(24(34)33(26(30)35)16-18-7-9-20(27)10-8-18)32(15-17-5-3-2-4-6-17)25(29-23)31-12-11-19-13-28-14-21(19)31/h7-10,17,19,21,28H,2-6,11-16H2,1H3
InChIKeyTZVUFCLARYSMEA-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.46
Rot. Bonds5

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

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 66954015) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID66954015
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc(N1CCC3CNCC31)n2CC1CCCCC1
InChIInChI=1S/C26H33FN6O2/c1-30-23-22(24(34)33(26(30)35)16-18-7-9-20(27)10-8-18)32(15-17-5-3-2-4-6-17)25(29-23)31-12-11-19-13-28-14-21(19)31/h7-10,17,19,21,28H,2-6,11-16H2,1H3
InChIKeyTZVUFCLARYSMEA-UHFFFAOYSA-N
XLogP2.46
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954845
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 66953738
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954844
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
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
2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 66953411
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 87213682
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66953606
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione
CID 66954357
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
CID 66953795
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(1-methyltetrazol-5-yl)methyl]purine-2,6-dione
CID 66953722
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954002

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)-7-(cyclohexylmethyl)-1-[(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)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 66954015) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(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)-7-(cyclohexylmethyl)-1-[(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)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc(N1CCC3CNCC31)n2CC1CCCCC1.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is TZVUFCLARYSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-30-23-22(24(34)33(26(30)35)16-18-7-9-20(27)10-8-18)32(15-17-5-3-2-4-6-17)25(29-23)31-12-11-19-13-28-14-21(19)31/h7-10,17,19,21,28H,2-6,11-16H2,1H3.
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 480.59 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66954015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).