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

C25H32F2N6O2 — CID 57403185

IUPAC2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C25H32F2N6O2/c1-25(2,34)15-3-6-17(7-4-15)29-23-28-14-21-22(32-23)33(18-9-11-35-12-10-18)24(31-21)30-20-8-5-16(26)13-19(20)27/h5,8,13-15,17-18,34H,3-4,6-7,9-12H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyTULXVNWJSSBZFX-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.94
Rot. Bonds6

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

2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 57403185) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol
PubChem CID57403185
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C25H32F2N6O2/c1-25(2,34)15-3-6-17(7-4-15)29-23-28-14-21-22(32-23)33(18-9-11-35-12-10-18)24(31-21)30-20-8-5-16(26)13-19(20)27/h5,8,13-15,17-18,34H,3-4,6-7,9-12H2,1-2H3,(H,30,31)(H,28,29,32)
InChIKeyTULXVNWJSSBZFX-UHFFFAOYSA-N
XLogP4.94
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol (CID 57403185) is 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is TULXVNWJSSBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-25(2,34)15-3-6-17(7-4-15)29-23-28-14-21-22(32-23)33(18-9-11-35-12-10-18)24(31-21)30-20-8-5-16(26)13-19(20)27/h5,8,13-15,17-18,34H,3-4,6-7,9-12H2,1-2H3,(H,30,31)(H,28,29,32).
What are the key properties of 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 486.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 57403185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).