7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

C25H37N5O4 — CID 54040893

IUPAC7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCc1ccc(OCC(O)CNCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H37N5O4/c1-4-5-6-7-9-19-10-12-21(13-11-19)34-17-20(31)16-26-14-8-15-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h10-13,18,20,26,31H,4-9,14-17H2,1-3H3
InChIKeyLMGIJDVIDDUKKJ-UHFFFAOYSA-N
MW471.60 g/mol
LogP1.98
Rot. Bonds14

About 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 54040893) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID54040893
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCc1ccc(OCC(O)CNCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H37N5O4/c1-4-5-6-7-9-19-10-12-21(13-11-19)34-17-20(31)16-26-14-8-15-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h10-13,18,20,26,31H,4-9,14-17H2,1-3H3
InChIKeyLMGIJDVIDDUKKJ-UHFFFAOYSA-N
XLogP1.98
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 23349133
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 54040893) is 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is CCCCCCc1ccc(OCC(O)CNCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LMGIJDVIDDUKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-4-5-6-7-9-19-10-12-21(13-11-19)34-17-20(31)16-26-14-8-15-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h10-13,18,20,26,31H,4-9,14-17H2,1-3H3.
What are the key properties of 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 471.60 g/mol, XLogP of 1.98, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 54040893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).