4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane

C21H25F3N6O2S — CID 160960885

IUPAC4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
SMILESOC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1.S
InChIInChI=1S/C21H23F3N6O2.H2S/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13;/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29);1H2/t12?,13-,14?;/m0./s1
InChIKeySWZKVASBBIXQTB-GGGYYQAESA-N
MW482.53 g/mol
LogP3.78
Rot. Bonds5

About 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane

4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane (PubChem CID 160960885) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane.

Molecular Properties

Compound Name4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
PubChem CID160960885
Molecular FormulaC21H25F3N6O2S
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
SMILESOC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1.S
InChIInChI=1S/C21H23F3N6O2.H2S/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13;/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29);1H2/t12?,13-,14?;/m0./s1
InChIKeySWZKVASBBIXQTB-GGGYYQAESA-N
XLogP3.78
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-deuterio-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244734
4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244735
methane;2-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 157087166
1,2,2,3,3-pentadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403623
2,5-dideuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403701
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
1,2,2,3,3,5,5-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403570
N-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 76572958
1,2,2,3,3,5,6-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403548
8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
CID 161099731
2,4,5-trideuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403689
4-[[9-(2,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403729

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane?
The IUPAC name of 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane (CID 160960885) is 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane.
What is the SMILES notation for 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane?
The canonical SMILES for 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane is OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1.S.
What is the InChIKey of 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane?
The InChIKey is SWZKVASBBIXQTB-GGGYYQAESA-N. The full InChI is InChI=1S/C21H23F3N6O2.H2S/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13;/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29);1H2/t12?,13-,14?;/m0./s1.
What are the key properties of 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane?
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane has a molecular weight of 482.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane is sourced from PubChem (CID 160960885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).