3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione

C24H23FN6O2S2 — CID 16565290

IUPAC3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3cc(-c4ccc(F)cc4)sc13)n2CC
InChIInChI=1S/C24H23FN6O2S2/c1-3-5-10-31-21-19(22(32)29-24(31)33)30(4-2)18(28-21)12-34-23-20-16(26-13-27-23)11-17(35-20)14-6-8-15(25)9-7-14/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,29,32,33)
InChIKeyCHYDDKDEPVLLGD-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.81
Rot. Bonds8

About 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 16565290) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID16565290
Molecular FormulaC24H23FN6O2S2
Molecular Weight510.62 g/mol
Exact Mass510.13
IUPAC Name3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3cc(-c4ccc(F)cc4)sc13)n2CC
InChIInChI=1S/C24H23FN6O2S2/c1-3-5-10-31-21-19(22(32)29-24(31)33)30(4-2)18(28-21)12-34-23-20-16(26-13-27-23)11-17(35-20)14-6-8-15(25)9-7-14/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,29,32,33)
InChIKeyCHYDDKDEPVLLGD-UHFFFAOYSA-N
XLogP4.81
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 130197926
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 46607759
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 166695479
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686
3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione (CID 16565290) is 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3cc(-c4ccc(F)cc4)sc13)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is CHYDDKDEPVLLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c1-3-5-10-31-21-19(22(32)29-24(31)33)30(4-2)18(28-21)12-34-23-20-16(26-13-27-23)11-17(35-20)14-6-8-15(25)9-7-14/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,29,32,33).
What are the key properties of 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 510.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 16565290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).