9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine

C14H16F6N6O — CID 87464990

IUPAC9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(CC3(OC(CC(F)(F)F)CC(F)(F)F)CC3)c2n1
InChIInChI=1S/C14H16F6N6O/c15-13(16,17)3-7(4-14(18,19)20)27-12(1-2-12)5-26-6-23-8-9(21)24-11(22)25-10(8)26/h6-7H,1-5H2,(H4,21,22,24,25)
InChIKeyMUCSAYJZVMJOJB-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.81
Rot. Bonds6

About 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine

9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine (PubChem CID 87464990) has the molecular formula C14H16F6N6O and a molecular weight of 398.31 g/mol. Its IUPAC name is 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine
PubChem CID87464990
Molecular FormulaC14H16F6N6O
Molecular Weight398.31 g/mol
Exact Mass398.13
IUPAC Name9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(CC3(OC(CC(F)(F)F)CC(F)(F)F)CC3)c2n1
InChIInChI=1S/C14H16F6N6O/c15-13(16,17)3-7(4-14(18,19)20)27-12(1-2-12)5-26-6-23-8-9(21)24-11(22)25-10(8)26/h6-7H,1-5H2,(H4,21,22,24,25)
InChIKeyMUCSAYJZVMJOJB-UHFFFAOYSA-N
XLogP2.81
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine?
The IUPAC name of 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine (CID 87464990) is 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine?
The canonical SMILES for 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine is Nc1nc(N)c2ncn(CC3(OC(CC(F)(F)F)CC(F)(F)F)CC3)c2n1.
What is the InChIKey of 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine?
The InChIKey is MUCSAYJZVMJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6N6O/c15-13(16,17)3-7(4-14(18,19)20)27-12(1-2-12)5-26-6-23-8-9(21)24-11(22)25-10(8)26/h6-7H,1-5H2,(H4,21,22,24,25).
What are the key properties of 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine?
9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine has a molecular weight of 398.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(1,1,1,5,5,5-hexafluoropentan-3-yloxy)cyclopropyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 87464990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).