4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol

C22H26F2N6O2 — CID 57401441

IUPAC4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C22H26F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1,6,11-12,14-16,31H,2-5,7-10H2,(H,27,28)(H,25,26,29)
InChIKeySEENQGCHZHJXQG-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.91
Rot. Bonds5

About 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol

4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 57401441) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID57401441
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C22H26F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1,6,11-12,14-16,31H,2-5,7-10H2,(H,27,28)(H,25,26,29)
InChIKeySEENQGCHZHJXQG-UHFFFAOYSA-N
XLogP3.91
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol (CID 57401441) is 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is SEENQGCHZHJXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1,6,11-12,14-16,31H,2-5,7-10H2,(H,27,28)(H,25,26,29).
What are the key properties of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol?
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 444.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 57401441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).