3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione

C23H22F3N5O2S — CID 24558255

IUPAC3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2ccc(C(F)(F)F)cn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22F3N5O2S/c1-2-3-11-30-17(14-34-18-10-9-16(12-27-18)23(24,25)26)28-20-19(30)21(32)29-22(33)31(20)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,29,32,33)
InChIKeyURNAPGIBYDTVMN-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.44
Rot. Bonds8

About 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione

3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione (PubChem CID 24558255) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
PubChem CID24558255
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2ccc(C(F)(F)F)cn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22F3N5O2S/c1-2-3-11-30-17(14-34-18-10-9-16(12-27-18)23(24,25)26)28-20-19(30)21(32)29-22(33)31(20)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,29,32,33)
InChIKeyURNAPGIBYDTVMN-UHFFFAOYSA-N
XLogP4.44
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
CID 39005098
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione (CID 24558255) is 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(CSc2ccc(C(F)(F)F)cn2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is URNAPGIBYDTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-2-3-11-30-17(14-34-18-10-9-16(12-27-18)23(24,25)26)28-20-19(30)21(32)29-22(33)31(20)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,29,32,33).
What are the key properties of 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 489.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 24558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).