3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione

C16H24N6O2 — CID 4553281

IUPAC3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione
SMILESCN1CCCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-20-9-5-3-4-7-12(20)17-8-6-10-22-11-18-14-13(22)15(23)19-16(24)21(14)2/h11H,3-10H2,1-2H3,(H,19,23,24)/b17-12-
InChIKeyNPCMMSMQJZJHKQ-ATVHPVEESA-N
MW332.41 g/mol
LogP0.72
Rot. Bonds4

About 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione

3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione (PubChem CID 4553281) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione
PubChem CID4553281
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione
SMILESCN1CCCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O2/c1-20-9-5-3-4-7-12(20)17-8-6-10-22-11-18-14-13(22)15(23)19-16(24)21(14)2/h11H,3-10H2,1-2H3,(H,19,23,24)/b17-12-
InChIKeyNPCMMSMQJZJHKQ-ATVHPVEESA-N
XLogP0.72
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-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

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Enprofylline
CID 1676
Propentofylline
CID 4938
Denbufylline
CID 2984
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569
Isbufylline
CID 65681
Lisofylline
CID 501254

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione (CID 4553281) is 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione is CN1CCCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione?
The InChIKey is NPCMMSMQJZJHKQ-ATVHPVEESA-N. The full InChI is InChI=1S/C16H24N6O2/c1-20-9-5-3-4-7-12(20)17-8-6-10-22-11-18-14-13(22)15(23)19-16(24)21(14)2/h11H,3-10H2,1-2H3,(H,19,23,24)/b17-12-.
What are the key properties of 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione?
3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione has a molecular weight of 332.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-[(1-methylazepan-2-ylidene)amino]propyl]purine-2,6-dione is sourced from PubChem (CID 4553281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).