3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione

C25H31N5O2S — CID 55410867

IUPAC3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(c1ccc(CC)cc1)c1cccs1)n2CC
InChIInChI=1S/C25H31N5O2S/c1-4-7-14-30-23-22(24(31)28-25(30)32)29(6-3)20(27-23)16-26-21(19-9-8-15-33-19)18-12-10-17(5-2)11-13-18/h8-13,15,21,26H,4-7,14,16H2,1-3H3,(H,28,31,32)
InChIKeyVHWUGKZGMWBNCO-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.21
Rot. Bonds10

About 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione (PubChem CID 55410867) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
PubChem CID55410867
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(c1ccc(CC)cc1)c1cccs1)n2CC
InChIInChI=1S/C25H31N5O2S/c1-4-7-14-30-23-22(24(31)28-25(30)32)29(6-3)20(27-23)16-26-21(19-9-8-15-33-19)18-12-10-17(5-2)11-13-18/h8-13,15,21,26H,4-7,14,16H2,1-3H3,(H,28,31,32)
InChIKeyVHWUGKZGMWBNCO-UHFFFAOYSA-N
XLogP4.21
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione with MolForge

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Related Compounds

N-[3-[1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]ethyl]phenyl]acetamide
CID 112818547
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
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-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione (CID 55410867) is 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNC(c1ccc(CC)cc1)c1cccs1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione?
The InChIKey is VHWUGKZGMWBNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-7-14-30-23-22(24(31)28-25(30)32)29(6-3)20(27-23)16-26-21(19-9-8-15-33-19)18-12-10-17(5-2)11-13-18/h8-13,15,21,26H,4-7,14,16H2,1-3H3,(H,28,31,32).
What are the key properties of 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione has a molecular weight of 465.62 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione is sourced from PubChem (CID 55410867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).