8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione

C20H32N6O2 — CID 651611

IUPAC8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCN1CCCCCC1
InChIInChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)
InChIKeyBUGSHYCRAVCTKK-UHFFFAOYSA-N
MW388.52 g/mol
LogP1.68
Rot. Bonds4

About 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 651611) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione
PubChem CID651611
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCN1CCCCCC1
InChIInChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)
InChIKeyBUGSHYCRAVCTKK-UHFFFAOYSA-N
XLogP1.68
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-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

Pentoxifylline
CID 4740
Propentofylline
CID 4938
Denbufylline
CID 2984
Pentifylline
CID 70569
Etamiphyllin
CID 28329
Lomifylline
CID 65599
Gsk-256073
CID 46215799
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
G100
CID 56998
Theophylline, 8-hexyl-
CID 79481
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 70557

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione (CID 651611) is 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCN1CCCCCC1.
What is the InChIKey of 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is BUGSHYCRAVCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28).
What are the key properties of 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 388.52 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 651611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).