2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine

C22H25F3N6O2 — CID 68604955

IUPAC2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3OC(F)(F)F)n(C3CCOC3)c2n1
InChIInChI=1S/C22H25F3N6O2/c1-14-26-20(30-10-8-29(2)9-11-30)18-21(27-14)31(15-7-12-32-13-15)19(28-18)16-5-3-4-6-17(16)33-22(23,24)25/h3-6,15H,7-13H2,1-2H3
InChIKeyNCWKJTTYEPGNAO-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.41
Rot. Bonds4

About 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine

2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine (PubChem CID 68604955) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine.

Molecular Properties

Compound Name2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
PubChem CID68604955
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3OC(F)(F)F)n(C3CCOC3)c2n1
InChIInChI=1S/C22H25F3N6O2/c1-14-26-20(30-10-8-29(2)9-11-30)18-21(27-14)31(15-7-12-32-13-15)19(28-18)16-5-3-4-6-17(16)33-22(23,24)25/h3-6,15H,7-13H2,1-2H3
InChIKeyNCWKJTTYEPGNAO-UHFFFAOYSA-N
XLogP3.41
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine?
The IUPAC name of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine (CID 68604955) is 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine.
What is the SMILES notation for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine?
The canonical SMILES for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3OC(F)(F)F)n(C3CCOC3)c2n1.
What is the InChIKey of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine?
The InChIKey is NCWKJTTYEPGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-14-26-20(30-10-8-29(2)9-11-30)18-21(27-14)31(15-7-12-32-13-15)19(28-18)16-5-3-4-6-17(16)33-22(23,24)25/h3-6,15H,7-13H2,1-2H3.
What are the key properties of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine?
2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine has a molecular weight of 462.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine is sourced from PubChem (CID 68604955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).