1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride

C27H34Cl2N6O2 — CID 67538552

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)n(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2[nH]cnc21
InChIInChI=1S/C27H32N6O2.2ClH/c1-30-25-23(28-20-29-25)26(34)33(27(30)35)15-9-8-14-31-16-18-32(19-17-31)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-7,10-13,20,24H,8-9,14-19H2,1H3,(H,28,29);2*1H
InChIKeyHQOVLJSJNNENCY-UHFFFAOYSA-N
MW545.52 g/mol
LogP3.45
Rot. Bonds8

About 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride (PubChem CID 67538552) has the molecular formula C27H34Cl2N6O2 and a molecular weight of 545.52 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
PubChem CID67538552
Molecular FormulaC27H34Cl2N6O2
Molecular Weight545.52 g/mol
Exact Mass544.21
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)n(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2[nH]cnc21
InChIInChI=1S/C27H32N6O2.2ClH/c1-30-25-23(28-20-29-25)26(34)33(27(30)35)15-9-8-14-31-16-18-32(19-17-31)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-7,10-13,20,24H,8-9,14-19H2,1H3,(H,28,29);2*1H
InChIKeyHQOVLJSJNNENCY-UHFFFAOYSA-N
XLogP3.45
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride with MolForge

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Related Compounds

1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188733
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride (CID 67538552) is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride is Cl.Cl.Cn1c(=O)n(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride?
The InChIKey is HQOVLJSJNNENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.2ClH/c1-30-25-23(28-20-29-25)26(34)33(27(30)35)15-9-8-14-31-16-18-32(19-17-31)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22;;/h2-7,10-13,20,24H,8-9,14-19H2,1H3,(H,28,29);2*1H.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride?
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride has a molecular weight of 545.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride is sourced from PubChem (CID 67538552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).