4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

C26H33F2N7O2 — CID 121254212

About 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254212) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254212
• Molecular Formula: C26H33F2N7O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.27
• IUPAC Name: 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC1(C)CC[C@@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O
• InChI: InChI=1S/C26H33F2N7O2/c1-26(2)11-10-15(12-20(26)36)31-24-30-13-19-23(34-24)35(16-8-6-14(7-9-16)22(29)37)25(32-19)33-21-17(27)4-3-5-18(21)28/h3-5,13-16,20,36H,6-12H2,1-2H3,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,20-/m1/s1
• InChIKey: NTZYWDIHCBYHDH-AJICJQNESA-N
• XLogP: 4.42
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254212) is 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is CC1(C)CC[C@@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O.

What is the InChIKey of 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is NTZYWDIHCBYHDH-AJICJQNESA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-26(2)11-10-15(12-20(26)36)31-24-30-13-19-23(34-24)35(16-8-6-14(7-9-16)22(29)37)25(32-19)33-21-17(27)4-3-5-18(21)28/h3-5,13-16,20,36H,6-12H2,1-2H3,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,20-/m1/s1.

What are the key properties of 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).