1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride

C15H23ClN6O2 — CID 2965238

IUPAC1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O2.ClH/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11;/h10H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyZGEWUIYGQDRNGB-UHFFFAOYSA-N
MW354.84 g/mol
LogP0.42
Rot. Bonds3

About 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride

1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride (PubChem CID 2965238) has the molecular formula C15H23ClN6O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
PubChem CID2965238
Molecular FormulaC15H23ClN6O2
Molecular Weight354.84 g/mol
Exact Mass354.16
IUPAC Name1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O
InChIInChI=1S/C15H22N6O2.ClH/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11;/h10H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyZGEWUIYGQDRNGB-UHFFFAOYSA-N
XLogP0.42
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride (CID 2965238) is 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
The InChIKey is ZGEWUIYGQDRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2.ClH/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)9-8-17-11-6-4-3-5-7-16-11;/h10H,3-9H2,1-2H3,(H,16,17);1H.
What are the key properties of 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 2965238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).