7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

C25H24FN5O3S — CID 1373850

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O3S/c1-15-12-17-6-4-5-7-19(17)31(15)20(32)14-35-24-27-22-21(23(33)29(3)25(34)28(22)2)30(24)13-16-8-10-18(26)11-9-16/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1
InChIKeyVFXSFGBUHOOBQZ-HNNXBMFYSA-N
MW493.56 g/mol
LogP2.69
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 1373850) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID1373850
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O3S/c1-15-12-17-6-4-5-7-19(17)31(15)20(32)14-35-24-27-22-21(23(33)29(3)25(34)28(22)2)30(24)13-16-8-10-18(26)11-9-16/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1
InChIKeyVFXSFGBUHOOBQZ-HNNXBMFYSA-N
XLogP2.69
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 3188079
1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116814
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3212431
N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3153532
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (CID 1373850) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is VFXSFGBUHOOBQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-15-12-17-6-4-5-7-19(17)31(15)20(32)14-35-24-27-22-21(23(33)29(3)25(34)28(22)2)30(24)13-16-8-10-18(26)11-9-16/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 493.56 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 1373850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).