8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C22H32N6O4 — CID 16805186

IUPAC8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C22H32N6O4/c1-14-7-8-17(11-15(14)2)32-13-16(29)12-28-18-19(24-21(28)23-9-10-25(3)4)26(5)22(31)27(6)20(18)30/h7-8,11,16,29H,9-10,12-13H2,1-6H3,(H,23,24)
InChIKeyVWNKYILDWBAXEJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP0.46
Rot. Bonds9

About 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16805186) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID16805186
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C22H32N6O4/c1-14-7-8-17(11-15(14)2)32-13-16(29)12-28-18-19(24-21(28)23-9-10-25(3)4)26(5)22(31)27(6)20(18)30/h7-8,11,16,29H,9-10,12-13H2,1-6H3,(H,23,24)
InChIKeyVWNKYILDWBAXEJ-UHFFFAOYSA-N
XLogP0.46
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805112
8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6485849
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 16805186) is 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VWNKYILDWBAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-14-7-8-17(11-15(14)2)32-13-16(29)12-28-18-19(24-21(28)23-9-10-25(3)4)26(5)22(31)27(6)20(18)30/h7-8,11,16,29H,9-10,12-13H2,1-6H3,(H,23,24).
What are the key properties of 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16805186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).