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

C21H29ClN6O2 — CID 118724633

IUPAC1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C21H28N6O2.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)11-7-6-10-25-12-14-26(15-13-25)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3;1H
InChIKeyVYJLWTSKBVYVBN-UHFFFAOYSA-N
MW432.96 g/mol
LogP1.46
Rot. Bonds6

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

1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride (PubChem CID 118724633) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride
PubChem CID118724633
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C21H28N6O2.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)11-7-6-10-25-12-14-26(15-13-25)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3;1H
InChIKeyVYJLWTSKBVYVBN-UHFFFAOYSA-N
XLogP1.46
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride (CID 118724633) is 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride?
The InChIKey is VYJLWTSKBVYVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(16-22-19)11-7-6-10-25-12-14-26(15-13-25)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride has a molecular weight of 432.96 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[4-(4-phenylpiperazin-1-yl)butyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).