2,6-bis(difluoromethyl)-8,9-dimethylpurine

C9H8F4N4 — CID 102160311

IUPAC2,6-bis(difluoromethyl)-8,9-dimethylpurine
SMILESCc1nc2c(C(F)F)nc(C(F)F)nc2n1C
InChIInChI=1S/C9H8F4N4/c1-3-14-5-4(6(10)11)15-8(7(12)13)16-9(5)17(3)2/h6-7H,1-2H3
InChIKeyCUIVSHNDSHQLFA-UHFFFAOYSA-N
MW248.18 g/mol
LogP2.55
Rot. Bonds2

About 2,6-bis(difluoromethyl)-8,9-dimethylpurine

2,6-bis(difluoromethyl)-8,9-dimethylpurine (PubChem CID 102160311) has the molecular formula C9H8F4N4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 2,6-bis(difluoromethyl)-8,9-dimethylpurine.

Molecular Properties

Compound Name2,6-bis(difluoromethyl)-8,9-dimethylpurine
PubChem CID102160311
Molecular FormulaC9H8F4N4
Molecular Weight248.18 g/mol
Exact Mass248.07
IUPAC Name2,6-bis(difluoromethyl)-8,9-dimethylpurine
SMILESCc1nc2c(C(F)F)nc(C(F)F)nc2n1C
InChIInChI=1S/C9H8F4N4/c1-3-14-5-4(6(10)11)15-8(7(12)13)16-9(5)17(3)2/h6-7H,1-2H3
InChIKeyCUIVSHNDSHQLFA-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(difluoromethyl)-8,9-dimethylpurine?
The IUPAC name of 2,6-bis(difluoromethyl)-8,9-dimethylpurine (CID 102160311) is 2,6-bis(difluoromethyl)-8,9-dimethylpurine.
What is the SMILES notation for 2,6-bis(difluoromethyl)-8,9-dimethylpurine?
The canonical SMILES for 2,6-bis(difluoromethyl)-8,9-dimethylpurine is Cc1nc2c(C(F)F)nc(C(F)F)nc2n1C.
What is the InChIKey of 2,6-bis(difluoromethyl)-8,9-dimethylpurine?
The InChIKey is CUIVSHNDSHQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N4/c1-3-14-5-4(6(10)11)15-8(7(12)13)16-9(5)17(3)2/h6-7H,1-2H3.
What are the key properties of 2,6-bis(difluoromethyl)-8,9-dimethylpurine?
2,6-bis(difluoromethyl)-8,9-dimethylpurine has a molecular weight of 248.18 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(difluoromethyl)-8,9-dimethylpurine is sourced from PubChem (CID 102160311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).