ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine

C24H25F3N6O — CID 168982679

IUPACethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
SMILESCC.Fc1cc(F)c(Nc2nc3cnc(Nc4ccccc4)nc3n2C2CCOCC2)c(F)c1
InChIInChI=1S/C22H19F3N6O.C2H6/c23-13-10-16(24)19(17(25)11-13)29-22-28-18-12-26-21(27-14-4-2-1-3-5-14)30-20(18)31(22)15-6-8-32-9-7-15;1-2/h1-5,10-12,15H,6-9H2,(H,28,29)(H,26,27,30);1-2H3
InChIKeyGQEHYFNOVNPJFW-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.11
Rot. Bonds5

About ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine

ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine (PubChem CID 168982679) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine.

Molecular Properties

Compound Nameethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
PubChem CID168982679
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Nameethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
SMILESCC.Fc1cc(F)c(Nc2nc3cnc(Nc4ccccc4)nc3n2C2CCOCC2)c(F)c1
InChIInChI=1S/C22H19F3N6O.C2H6/c23-13-10-16(24)19(17(25)11-13)29-22-28-18-12-26-21(27-14-4-2-1-3-5-14)30-20(18)31(22)15-6-8-32-9-7-15;1-2/h1-5,10-12,15H,6-9H2,(H,28,29)(H,26,27,30);1-2H3
InChIKeyGQEHYFNOVNPJFW-UHFFFAOYSA-N
XLogP6.11
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
2,5-dideuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403701
8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
CID 161099731
1-deuterio-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244734
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
methane;2-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 157087166
N-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 76572958
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171
2,4,5-trideuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403689
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376

Frequently Asked Questions

What is the IUPAC name of ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The IUPAC name of ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine (CID 168982679) is ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine.
What is the SMILES notation for ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The canonical SMILES for ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine is CC.Fc1cc(F)c(Nc2nc3cnc(Nc4ccccc4)nc3n2C2CCOCC2)c(F)c1.
What is the InChIKey of ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
The InChIKey is GQEHYFNOVNPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O.C2H6/c23-13-10-16(24)19(17(25)11-13)29-22-28-18-12-26-21(27-14-4-2-1-3-5-14)30-20(18)31(22)15-6-8-32-9-7-15;1-2/h1-5,10-12,15H,6-9H2,(H,28,29)(H,26,27,30);1-2H3.
What are the key properties of ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine?
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine has a molecular weight of 470.50 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine is sourced from PubChem (CID 168982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).