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

C26H32F3N7O2 — CID 121261058

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

4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261058) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121261058
• Molecular Formula: C26H32F3N7O2
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: CC1(C)CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O
• InChI: InChI=1S/C26H32F3N7O2/c1-26(2)8-7-15(11-20(26)37)32-24-31-12-19-23(35-24)36(16-5-3-13(4-6-16)22(30)38)25(33-19)34-21-17(28)9-14(27)10-18(21)29/h9-10,12-13,15-16,20,37H,3-8,11H2,1-2H3,(H2,30,38)(H,33,34)(H,31,32,35)/t13?,15?,16?,20-/m1/s1
• InChIKey: MWNRBLRCIKTODK-WZYFKJAASA-N
• XLogP: 4.56
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121261058) is 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC1(C)CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)C[C@H]1O.

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

The InChIKey is MWNRBLRCIKTODK-WZYFKJAASA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-26(2)8-7-15(11-20(26)37)32-24-31-12-19-23(35-24)36(16-5-3-13(4-6-16)22(30)38)25(33-19)34-21-17(28)9-14(27)10-18(21)29/h9-10,12-13,15-16,20,37H,3-8,11H2,1-2H3,(H2,30,38)(H,33,34)(H,31,32,35)/t13?,15?,16?,20-/m1/s1.

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

4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).