7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione

C29H32N6O4 — CID 2825478

IUPAC7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)CN(Cc2ccccc2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C29H32N6O4/c1-32-26-25(27(37)33(2)29(32)38)35(28(31-26)30-16-24-14-9-15-39-24)20-23(36)19-34(17-21-10-5-3-6-11-21)18-22-12-7-4-8-13-22/h3-15,23,36H,16-20H2,1-2H3,(H,30,31)
InChIKeyWLEWWKICWGVCCO-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.70
Rot. Bonds11

About 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione

7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 2825478) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID2825478
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)CN(Cc2ccccc2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C29H32N6O4/c1-32-26-25(27(37)33(2)29(32)38)35(28(31-26)30-16-24-14-9-15-39-24)20-23(36)19-34(17-21-10-5-3-6-11-21)18-22-12-7-4-8-13-22/h3-15,23,36H,16-20H2,1-2H3,(H,30,31)
InChIKeyWLEWWKICWGVCCO-UHFFFAOYSA-N
XLogP2.70
TPSA110.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41476107
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (CID 2825478) is 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)CN(Cc2ccccc2)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WLEWWKICWGVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-32-26-25(27(37)33(2)29(32)38)35(28(31-26)30-16-24-14-9-15-39-24)20-23(36)19-34(17-21-10-5-3-6-11-21)18-22-12-7-4-8-13-22/h3-15,23,36H,16-20H2,1-2H3,(H,30,31).
What are the key properties of 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 528.61 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2825478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).