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

C18H24Cl2N8O2 — CID 45265098

IUPAC7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3cncc(Cl)n3)CC2)n(C)c1=O
InChIInChI=1S/C18H23ClN8O2.ClH/c1-23-16-15(17(28)24(2)18(23)29)27(12-21-16)5-3-4-25-6-8-26(9-7-25)14-11-20-10-13(19)22-14;/h10-12H,3-9H2,1-2H3;1H
InChIKeyWDPOCKFREJPNRD-UHFFFAOYSA-N
MW455.35 g/mol
LogP0.51
Rot. Bonds5

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

7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 45265098) has the molecular formula C18H24Cl2N8O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID45265098
Molecular FormulaC18H24Cl2N8O2
Molecular Weight455.35 g/mol
Exact Mass454.14
IUPAC Name7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3cncc(Cl)n3)CC2)n(C)c1=O
InChIInChI=1S/C18H23ClN8O2.ClH/c1-23-16-15(17(28)24(2)18(23)29)27(12-21-16)5-3-4-25-6-8-26(9-7-25)14-11-20-10-13(19)22-14;/h10-12H,3-9H2,1-2H3;1H
InChIKeyWDPOCKFREJPNRD-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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 45265098) is 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(c3cncc(Cl)n3)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is WDPOCKFREJPNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN8O2.ClH/c1-23-16-15(17(28)24(2)18(23)29)27(12-21-16)5-3-4-25-6-8-26(9-7-25)14-11-20-10-13(19)22-14;/h10-12H,3-9H2,1-2H3;1H.
What are the key properties of 7-[3-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[4-(6-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-(6-chloropyrazin-2-yl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 45265098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).