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

C22H26F2N6O — CID 57394466

IUPAC4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H26F2N6O/c23-13-5-10-18(17(24)11-13)27-22-28-19-12-25-21(26-14-6-8-16(31)9-7-14)29-20(19)30(22)15-3-1-2-4-15/h5,10-12,14-16,31H,1-4,6-9H2,(H,27,28)(H,25,26,29)
InChIKeyINUQHONAOUHTRF-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.68
Rot. Bonds5

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

4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 57394466) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID57394466
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H26F2N6O/c23-13-5-10-18(17(24)11-13)27-22-28-19-12-25-21(26-14-6-8-16(31)9-7-14)29-20(19)30(22)15-3-1-2-4-15/h5,10-12,14-16,31H,1-4,6-9H2,(H,27,28)(H,25,26,29)
InChIKeyINUQHONAOUHTRF-UHFFFAOYSA-N
XLogP4.68
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 57394466) is 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is INUQHONAOUHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O/c23-13-5-10-18(17(24)11-13)27-22-28-19-12-25-21(26-14-6-8-16(31)9-7-14)29-20(19)30(22)15-3-1-2-4-15/h5,10-12,14-16,31H,1-4,6-9H2,(H,27,28)(H,25,26,29).
What are the key properties of 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?
4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 428.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 57394466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).