7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride

C18H28Cl4N8O2 — CID 45265145

IUPAC7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C3(Cl)CC=CN=N3)CC2)n(C)c1=O
InChIInChI=1S/C18H25ClN8O2.3ClH/c1-23-15-14(16(28)24(2)17(23)29)26(13-20-15)8-4-7-25-9-11-27(12-10-25)18(19)5-3-6-21-22-18;;;/h3,6,13H,4-5,7-12H2,1-2H3;3*1H
InChIKeySMNHEMSBTINWFB-UHFFFAOYSA-N
MW530.29 g/mol
LogP1.97
Rot. Bonds5

About 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride

7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride (PubChem CID 45265145) has the molecular formula C18H28Cl4N8O2 and a molecular weight of 530.29 g/mol. Its IUPAC name is 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride.

Molecular Properties

Compound Name7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride
PubChem CID45265145
Molecular FormulaC18H28Cl4N8O2
Molecular Weight530.29 g/mol
Exact Mass528.11
IUPAC Name7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C3(Cl)CC=CN=N3)CC2)n(C)c1=O
InChIInChI=1S/C18H25ClN8O2.3ClH/c1-23-15-14(16(28)24(2)17(23)29)26(13-20-15)8-4-7-25-9-11-27(12-10-25)18(19)5-3-6-21-22-18;;;/h3,6,13H,4-5,7-12H2,1-2H3;3*1H
InChIKeySMNHEMSBTINWFB-UHFFFAOYSA-N
XLogP1.97
TPSA93.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride?
The IUPAC name of 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride (CID 45265145) is 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride.
What is the SMILES notation for 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride?
The canonical SMILES for 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride is Cl.Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C3(Cl)CC=CN=N3)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride?
The InChIKey is SMNHEMSBTINWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8O2.3ClH/c1-23-15-14(16(28)24(2)17(23)29)26(13-20-15)8-4-7-25-9-11-27(12-10-25)18(19)5-3-6-21-22-18;;;/h3,6,13H,4-5,7-12H2,1-2H3;3*1H.
What are the key properties of 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride?
7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride has a molecular weight of 530.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride is sourced from PubChem (CID 45265145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).