2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride

C13H20Cl2N6O — CID 19969749

IUPAC2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride
SMILESC=CCn1cnc2c(N3CCNCC3)nc(OC)nc21.Cl.Cl
InChIInChI=1S/C13H18N6O.2ClH/c1-3-6-19-9-15-10-11(18-7-4-14-5-8-18)16-13(20-2)17-12(10)19;;/h3,9,14H,1,4-8H2,2H3;2*1H
InChIKeyITUFNKFIKZQMFB-UHFFFAOYSA-N
MW347.25 g/mol
LogP1.27
Rot. Bonds4

About 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride

2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride (PubChem CID 19969749) has the molecular formula C13H20Cl2N6O and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride
PubChem CID19969749
Molecular FormulaC13H20Cl2N6O
Molecular Weight347.25 g/mol
Exact Mass346.11
IUPAC Name2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride
SMILESC=CCn1cnc2c(N3CCNCC3)nc(OC)nc21.Cl.Cl
InChIInChI=1S/C13H18N6O.2ClH/c1-3-6-19-9-15-10-11(18-7-4-14-5-8-18)16-13(20-2)17-12(10)19;;/h3,9,14H,1,4-8H2,2H3;2*1H
InChIKeyITUFNKFIKZQMFB-UHFFFAOYSA-N
XLogP1.27
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride?
The IUPAC name of 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride (CID 19969749) is 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride.
What is the SMILES notation for 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride?
The canonical SMILES for 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride is C=CCn1cnc2c(N3CCNCC3)nc(OC)nc21.Cl.Cl.
What is the InChIKey of 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride?
The InChIKey is ITUFNKFIKZQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O.2ClH/c1-3-6-19-9-15-10-11(18-7-4-14-5-8-18)16-13(20-2)17-12(10)19;;/h3,9,14H,1,4-8H2,2H3;2*1H.
What are the key properties of 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride?
2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride has a molecular weight of 347.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurine;dihydrochloride is sourced from PubChem (CID 19969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).