7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H24N6O4 — CID 23966399

IUPAC7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCN(Cc3ccco3)CC2)n(C)c1=O
InChIInChI=1S/C19H24N6O4/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-15(26)24-7-4-6-23(8-9-24)11-14-5-3-10-29-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3
InChIKeyBJXUSDSZJJMSDE-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.24
Rot. Bonds4

About 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23966399) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID23966399
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCN(Cc3ccco3)CC2)n(C)c1=O
InChIInChI=1S/C19H24N6O4/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-15(26)24-7-4-6-23(8-9-24)11-14-5-3-10-29-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3
InChIKeyBJXUSDSZJJMSDE-UHFFFAOYSA-N
XLogP-0.24
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23878240
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3856684
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90632226
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 61113519
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 23966399) is 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCCN(Cc3ccco3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BJXUSDSZJJMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-15(26)24-7-4-6-23(8-9-24)11-14-5-3-10-29-14/h3,5,10,13H,4,6-9,11-12H2,1-2H3.
What are the key properties of 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23966399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).