1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride

C20H27ClN6O2 — CID 118724630

IUPAC1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C20H26N6O2.ClH/c1-22-18-17(19(27)23(2)20(22)28)26(15-21-18)10-6-9-24-11-13-25(14-12-24)16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3;1H
InChIKeyVVFCOTSQNBOXPP-UHFFFAOYSA-N
MW418.93 g/mol
LogP1.07
Rot. Bonds5

About 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride

1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride (PubChem CID 118724630) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride
PubChem CID118724630
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C20H26N6O2.ClH/c1-22-18-17(19(27)23(2)20(22)28)26(15-21-18)10-6-9-24-11-13-25(14-12-24)16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3;1H
InChIKeyVVFCOTSQNBOXPP-UHFFFAOYSA-N
XLogP1.07
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]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-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride (CID 118724630) is 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride?
The InChIKey is VVFCOTSQNBOXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.ClH/c1-22-18-17(19(27)23(2)20(22)28)26(15-21-18)10-6-9-24-11-13-25(14-12-24)16-7-4-3-5-8-16;/h3-5,7-8,15H,6,9-14H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).