1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride

C22H31ClN6O2 — CID 118724639

IUPAC1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C22H30N6O2.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(17-23-20)12-8-4-7-11-26-13-15-27(16-14-26)18-9-5-3-6-10-18;/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3;1H
InChIKeyXFSRNEHJWUOLTP-UHFFFAOYSA-N
MW446.98 g/mol
LogP1.85
Rot. Bonds7

About 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride

1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride (PubChem CID 118724639) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride
PubChem CID118724639
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C22H30N6O2.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(17-23-20)12-8-4-7-11-26-13-15-27(16-14-26)18-9-5-3-6-10-18;/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3;1H
InChIKeyXFSRNEHJWUOLTP-UHFFFAOYSA-N
XLogP1.85
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 51.85
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-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride (CID 118724639) is 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride?
The InChIKey is XFSRNEHJWUOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(17-23-20)12-8-4-7-11-26-13-15-27(16-14-26)18-9-5-3-6-10-18;/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[5-(4-phenylpiperazin-1-yl)pentyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).