2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine

C13H14Cl2F2N4 — CID 118558734

IUPAC2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine
SMILESCC1CCC(Cn2cnc3nc(Cl)nc(Cl)c32)CC1(F)F
InChIInChI=1S/C13H14Cl2F2N4/c1-7-2-3-8(4-13(7,16)17)5-21-6-18-11-9(21)10(14)19-12(15)20-11/h6-8H,2-5H2,1H3
InChIKeyYMQGTAZUKLMDPH-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.20
Rot. Bonds2

About 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine

2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine (PubChem CID 118558734) has the molecular formula C13H14Cl2F2N4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine.

Molecular Properties

Compound Name2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine
PubChem CID118558734
Molecular FormulaC13H14Cl2F2N4
Molecular Weight335.19 g/mol
Exact Mass334.06
IUPAC Name2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine
SMILESCC1CCC(Cn2cnc3nc(Cl)nc(Cl)c32)CC1(F)F
InChIInChI=1S/C13H14Cl2F2N4/c1-7-2-3-8(4-13(7,16)17)5-21-6-18-11-9(21)10(14)19-12(15)20-11/h6-8H,2-5H2,1H3
InChIKeyYMQGTAZUKLMDPH-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine?
The IUPAC name of 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine (CID 118558734) is 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine.
What is the SMILES notation for 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine?
The canonical SMILES for 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine is CC1CCC(Cn2cnc3nc(Cl)nc(Cl)c32)CC1(F)F.
What is the InChIKey of 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine?
The InChIKey is YMQGTAZUKLMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F2N4/c1-7-2-3-8(4-13(7,16)17)5-21-6-18-11-9(21)10(14)19-12(15)20-11/h6-8H,2-5H2,1H3.
What are the key properties of 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine?
2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine has a molecular weight of 335.19 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purine is sourced from PubChem (CID 118558734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).