4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

C21H24F3N7O — CID 76572959

IUPAC4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCNC4)c3n2)CC1
InChIInChI=1S/C21H24F3N7O/c22-11-7-15(23)18(16(24)8-11)29-21-28-17-10-26-20(27-12-1-3-14(32)4-2-12)30-19(17)31(21)13-5-6-25-9-13/h7-8,10,12-14,25,32H,1-6,9H2,(H,28,29)(H,26,27,30)
InChIKeyXTVKYRLYVFPDSZ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.24
Rot. Bonds5

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

4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 76572959) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID76572959
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCNC4)c3n2)CC1
InChIInChI=1S/C21H24F3N7O/c22-11-7-15(23)18(16(24)8-11)29-21-28-17-10-26-20(27-12-1-3-14(32)4-2-12)30-19(17)31(21)13-5-6-25-9-13/h7-8,10,12-14,25,32H,1-6,9H2,(H,28,29)(H,26,27,30)
InChIKeyXTVKYRLYVFPDSZ-UHFFFAOYSA-N
XLogP3.24
TPSA99.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244735
methane;4-[[9-[(1R,2S)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 157432204
4-[[9-(2,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403729
4-[[9-(2,2,4,5,5-pentadeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403719
4-[[9-(2,4,4,5,5-pentadeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403720
4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 143262169
4-[[9-(3,4,4,5-tetradeuteriooxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403734
1-deuterio-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244734
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
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

Frequently Asked Questions

What is the IUPAC name of 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 76572959) is 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCNC4)c3n2)CC1.
What is the InChIKey of 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XTVKYRLYVFPDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c22-11-7-15(23)18(16(24)8-11)29-21-28-17-10-26-20(27-12-1-3-14(32)4-2-12)30-19(17)31(21)13-5-6-25-9-13/h7-8,10,12-14,25,32H,1-6,9H2,(H,28,29)(H,26,27,30).
What are the key properties of 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 447.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-pyrrolidin-3-yl-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 76572959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).