4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

C26H31F3N6O2 — CID 143262169

About 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 143262169) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 143262169
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• SMILES: COC1CC12CCC(n1c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc31)CC2
• InChI: InChI=1S/C26H31F3N6O2/c1-37-21-12-26(21)8-6-16(7-9-26)35-23-20(13-30-24(34-23)31-15-2-4-17(36)5-3-15)32-25(35)33-22-18(28)10-14(27)11-19(22)29/h10-11,13,15-17,21,36H,2-9,12H2,1H3,(H,32,33)(H,30,31,34)
• InChIKey: LCQKXMWRYDDWSR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 143262169) is 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is COC1CC12CCC(n1c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc31)CC2.

What is the InChIKey of 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is LCQKXMWRYDDWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-37-21-12-26(21)8-6-16(7-9-26)35-23-20(13-30-24(34-23)31-15-2-4-17(36)5-3-15)32-25(35)33-22-18(28)10-14(27)11-19(22)29/h10-11,13,15-17,21,36H,2-9,12H2,1H3,(H,32,33)(H,30,31,34).

What are the key properties of 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 516.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 143262169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).