3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione

C18H24ClN5O2S — CID 55410580

IUPAC3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN(CC)Cc1ccc(Cl)s1)n2C
InChIInChI=1S/C18H24ClN5O2S/c1-4-6-9-24-16-15(17(25)21-18(24)26)22(3)14(20-16)11-23(5-2)10-12-7-8-13(19)27-12/h7-8H,4-6,9-11H2,1-3H3,(H,21,25,26)
InChIKeyDXHOFYJAAWHTPX-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.96
Rot. Bonds8

About 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione

3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione (PubChem CID 55410580) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione
PubChem CID55410580
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN(CC)Cc1ccc(Cl)s1)n2C
InChIInChI=1S/C18H24ClN5O2S/c1-4-6-9-24-16-15(17(25)21-18(24)26)22(3)14(20-16)11-23(5-2)10-12-7-8-13(19)27-12/h7-8H,4-6,9-11H2,1-3H3,(H,21,25,26)
InChIKeyDXHOFYJAAWHTPX-UHFFFAOYSA-N
XLogP2.96
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 112807489
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
CID 60612527
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
CID 124918212
3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55412528
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione (CID 55410580) is 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(CC)Cc1ccc(Cl)s1)n2C.
What is the InChIKey of 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione?
The InChIKey is DXHOFYJAAWHTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-4-6-9-24-16-15(17(25)21-18(24)26)22(3)14(20-16)11-23(5-2)10-12-7-8-13(19)27-12/h7-8H,4-6,9-11H2,1-3H3,(H,21,25,26).
What are the key properties of 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione has a molecular weight of 409.94 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55410580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).