9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride

C13H20Cl2F2N6O — CID 19992210

IUPAC9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride
SMILESCOc1nc(N2CCNCC2)c2ncn(CC(C)(F)F)c2n1.Cl.Cl
InChIInChI=1S/C13H18F2N6O.2ClH/c1-13(14,15)7-21-8-17-9-10(20-5-3-16-4-6-20)18-12(22-2)19-11(9)21;;/h8,16H,3-7H2,1-2H3;2*1H
InChIKeyXSIJFXASJNCHOY-UHFFFAOYSA-N
MW385.25 g/mol
LogP1.74
Rot. Bonds4

About 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride

9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride (PubChem CID 19992210) has the molecular formula C13H20Cl2F2N6O and a molecular weight of 385.25 g/mol. Its IUPAC name is 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride.

Molecular Properties

Compound Name9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride
PubChem CID19992210
Molecular FormulaC13H20Cl2F2N6O
Molecular Weight385.25 g/mol
Exact Mass384.10
IUPAC Name9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride
SMILESCOc1nc(N2CCNCC2)c2ncn(CC(C)(F)F)c2n1.Cl.Cl
InChIInChI=1S/C13H18F2N6O.2ClH/c1-13(14,15)7-21-8-17-9-10(20-5-3-16-4-6-20)18-12(22-2)19-11(9)21;;/h8,16H,3-7H2,1-2H3;2*1H
InChIKeyXSIJFXASJNCHOY-UHFFFAOYSA-N
XLogP1.74
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride?
The IUPAC name of 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride (CID 19992210) is 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride.
What is the SMILES notation for 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride?
The canonical SMILES for 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride is COc1nc(N2CCNCC2)c2ncn(CC(C)(F)F)c2n1.Cl.Cl.
What is the InChIKey of 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride?
The InChIKey is XSIJFXASJNCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O.2ClH/c1-13(14,15)7-21-8-17-9-10(20-5-3-16-4-6-20)18-12(22-2)19-11(9)21;;/h8,16H,3-7H2,1-2H3;2*1H.
What are the key properties of 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride?
9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride has a molecular weight of 385.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoropropyl)-2-methoxy-6-piperazin-1-ylpurine;dihydrochloride is sourced from PubChem (CID 19992210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).