7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C18H24Cl2N8O2 — CID 45261919

IUPAC7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3nccnc3Cl)CC2)n(C)c1=O
InChIInChI=1S/C18H23ClN8O2.ClH/c1-23-15-13(17(28)24(2)18(23)29)27(12-22-15)7-3-6-25-8-10-26(11-9-25)16-14(19)20-4-5-21-16;/h4-5,12H,3,6-11H2,1-2H3;1H
InChIKeyPGHWEWMPEDJVFV-UHFFFAOYSA-N
MW455.35 g/mol
LogP0.51
Rot. Bonds5

About 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 45261919) has the molecular formula C18H24Cl2N8O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID45261919
Molecular FormulaC18H24Cl2N8O2
Molecular Weight455.35 g/mol
Exact Mass454.14
IUPAC Name7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3nccnc3Cl)CC2)n(C)c1=O
InChIInChI=1S/C18H23ClN8O2.ClH/c1-23-15-13(17(28)24(2)18(23)29)27(12-22-15)7-3-6-25-8-10-26(11-9-25)16-14(19)20-4-5-21-16;/h4-5,12H,3,6-11H2,1-2H3;1H
InChIKeyPGHWEWMPEDJVFV-UHFFFAOYSA-N
XLogP0.51
TPSA94.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

(E)-8-((3-(1H-imidazol-1-yl)propyl)amino)-7-(3-chlorobut-2-en-1-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 5389846
7-((4-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl)-1-piperazinyl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 270751
8-Imidazol-1-yl-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
CID 653281
8-(3-imidazol-1-ylpropyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155540193
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 10071897
1,3-Dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
CID 10411600
Theophylline, 7-(3-(4-allyl-1-piperazinyl)propyl)-, dihydrochloride
CID 211498
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(2-(4-methyl-1-piperazinyl)ethyl)-, dihydrochloride
CID 3071598
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(3-(4-methyl-1-piperazinyl)propyl)-, dihydrochloride
CID 3073435
7-[3-[4-(6-Chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 45265098
7-[3-[4-(3-chloro-4H-pyridazin-3-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;trihydrochloride
CID 45265145
Imidazo[1,2-a]pyrazin-2-yl-(4-methylpiperazin-1-yl)methanone
CID 57397738

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 45261919) is 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3nccnc3Cl)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is PGHWEWMPEDJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN8O2.ClH/c1-23-15-13(17(28)24(2)18(23)29)27(12-22-15)7-3-6-25-8-10-26(11-9-25)16-14(19)20-4-5-21-16;/h4-5,12H,3,6-11H2,1-2H3;1H.
What are the key properties of 7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 455.35 g/mol, XLogP of 0.51, 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-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 45261919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).