6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

C20H23F3N6O2 — CID 117092709

IUPAC6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCC3CCCO3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H23F3N6O2/c1-12(2)29-11-25-16-17(24-10-15-4-3-9-30-15)27-19(28-18(16)29)26-13-5-7-14(8-6-13)31-20(21,22)23/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H2,24,26,27,28)
InChIKeyPGBPSSRECIPZKE-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.64
Rot. Bonds7

About 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (PubChem CID 117092709) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
PubChem CID117092709
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCC3CCCO3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H23F3N6O2/c1-12(2)29-11-25-16-17(24-10-15-4-3-9-30-15)27-19(28-18(16)29)26-13-5-7-14(8-6-13)31-20(21,22)23/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H2,24,26,27,28)
InChIKeyPGBPSSRECIPZKE-UHFFFAOYSA-N
XLogP4.64
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (CID 117092709) is 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is CC(C)n1cnc2c(NCC3CCCO3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The InChIKey is PGBPSSRECIPZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-12(2)29-11-25-16-17(24-10-15-4-3-9-30-15)27-19(28-18(16)29)26-13-5-7-14(8-6-13)31-20(21,22)23/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine has a molecular weight of 436.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(oxolan-2-ylmethyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117092709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).