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

C25H32F2N6O — CID 57394467

IUPAC2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H32F2N6O/c1-25(2,34)15-7-10-17(11-8-15)29-23-28-14-21-22(32-23)33(18-5-3-4-6-18)24(31-21)30-20-12-9-16(26)13-19(20)27/h9,12-15,17-18,34H,3-8,10-11H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyJPKALYCLEWVYQU-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.70
Rot. Bonds6

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

2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 57394467) has the molecular formula C25H32F2N6O and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
PubChem CID57394467
Molecular FormulaC25H32F2N6O
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H32F2N6O/c1-25(2,34)15-7-10-17(11-8-15)29-23-28-14-21-22(32-23)33(18-5-3-4-6-18)24(31-21)30-20-12-9-16(26)13-19(20)27/h9,12-15,17-18,34H,3-8,10-11H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyJPKALYCLEWVYQU-UHFFFAOYSA-N
XLogP5.70
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol (CID 57394467) is 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is JPKALYCLEWVYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O/c1-25(2,34)15-7-10-17(11-8-15)29-23-28-14-21-22(32-23)33(18-5-3-4-6-18)24(31-21)30-20-12-9-16(26)13-19(20)27/h9,12-15,17-18,34H,3-8,10-11H2,1-2H3,(H,30,31)(H,28,29,32).
What are the key properties of 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 470.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 57394467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).