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

C21H23F3N6O2 — CID 89403548

IUPAC1,2,2,3,3,5,6-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILES[2H]C1C(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1[2H]
InChIInChI=1S/C21H23F3N6O2/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)/i1D,2D2,3D,4D2,14D
InChIKeyIBGLGMOPHJQDJB-ZBNIXJMSSA-N
MW455.49 g/mol
LogP3.66
Rot. Bonds5

About 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

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 (PubChem CID 89403548) has the molecular formula C21H23F3N6O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,2,3,3,5,6-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID89403548
Molecular FormulaC21H23F3N6O2
Molecular Weight455.49 g/mol
Exact Mass455.23
IUPAC Name1,2,2,3,3,5,6-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILES[2H]C1C(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1[2H]
InChIInChI=1S/C21H23F3N6O2/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)/i1D,2D2,3D,4D2,14D
InChIKeyIBGLGMOPHJQDJB-ZBNIXJMSSA-N
XLogP3.66
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

CC-930
CID 11597537
CV-1808
CID 6917803
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
N(6)-Phenyladenosine
CID 101430
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 12111409
(3R,4S)-3-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183870
(3R,4S,5R)-2-[6-(3-fluoroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876290
9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine
CID 71450044
(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]tetrahydrofuran-3-ol
CID 464390
2-[[6-(3-Fluoroanilino)-9-isopropyl-purin-2-yl]amino]ethanol
CID 9840475
(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 10021108
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 10339936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1C(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1[2H].
What is the InChIKey of 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?
The InChIKey is IBGLGMOPHJQDJB-ZBNIXJMSSA-N. The full InChI is InChI=1S/C21H23F3N6O2/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)/i1D,2D2,3D,4D2,14D.
What are the key properties of 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?
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 has a molecular weight of 455.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89403548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).