8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

C25H35N5O2S — CID 69351187

IUPAC8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CN(C)c3cccs3)nc2n(CCC)c1=O
InChIInChI=1S/C25H35N5O2S/c1-4-10-29-23-21(24(31)30(11-5-2)25(29)32)26-22(27-23)18-13-16-8-9-17(14-18)19(16)15-28(3)20-7-6-12-33-20/h6-7,12,16-19H,4-5,8-11,13-15H2,1-3H3,(H,26,27)
InChIKeyCLGPOXCIYXGQGI-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.42
Rot. Bonds8

About 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 69351187) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID69351187
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CN(C)c3cccs3)nc2n(CCC)c1=O
InChIInChI=1S/C25H35N5O2S/c1-4-10-29-23-21(24(31)30(11-5-2)25(29)32)26-22(27-23)18-13-16-8-9-17(14-18)19(16)15-28(3)20-7-6-12-33-20/h6-7,12,16-19H,4-5,8-11,13-15H2,1-3H3,(H,26,27)
InChIKeyCLGPOXCIYXGQGI-UHFFFAOYSA-N
XLogP4.42
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate
CID 142778777
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-[8-[imidazol-1-yl(propyl)amino]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 90774684
1,3-dipropyl-8-thiophen-2-yl-7H-purine-2,6-dione
CID 14795484
[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(3-imidazol-1-ylpropyl)azanium
CID 18173078
1H-benzimidazol-2-ylmethyl-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]azanium
CID 18173057
8-[8-(1H-benzimidazol-2-ylmethylamino)-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173058
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
CID 57088174
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
CID 18173066
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230

Frequently Asked Questions

What is the IUPAC name of 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 69351187) is 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CN(C)c3cccs3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is CLGPOXCIYXGQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-4-10-29-23-21(24(31)30(11-5-2)25(29)32)26-22(27-23)18-13-16-8-9-17(14-18)19(16)15-28(3)20-7-6-12-33-20/h6-7,12,16-19H,4-5,8-11,13-15H2,1-3H3,(H,26,27).
What are the key properties of 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 469.66 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 69351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).