[4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

C54H65F6N13O4 — CID 123777902

About [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 123777902) has the molecular formula C54H65F6N13O4 and a molecular weight of 1074.19 g/mol. Its IUPAC name is [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 123777902
• Molecular Formula: C54H65F6N13O4
• Molecular Weight: 1074.19 g/mol
• Exact Mass: 1073.52
• IUPAC Name: [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
• SMILES: CC(C)(O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(C(C)(O)Cc5c(F)cc(F)c(Nc6nc7cnc(NC8CCC(C(=O)N9CCCC9)CC8)nc7n6C6CCOC6)c5F)CC4)nc32)C1
• InChI: InChI=1S/C54H65F6N13O4/c1-53(2,75)30-10-15-34(20-30)72-46-41(65-51(72)67-44-38(57)21-31(55)22-39(44)58)25-61-50(69-46)64-33-13-8-29(9-14-33)54(3,76)24-36-37(56)23-40(59)45(43(36)60)68-52-66-42-26-62-49(70-47(42)73(52)35-16-19-77-27-35)63-32-11-6-28(7-12-32)48(74)71-17-4-5-18-71/h21-23,25-26,28-30,32-35,75-76H,4-20,24,27H2,1-3H3,(H,65,67)(H,66,68)(H,61,64,69)(H,62,63,70)
• InChIKey: KPTIFGHHBFNMNC-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 205.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.19
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 123777902) is [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is CC(C)(O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(C(C)(O)Cc5c(F)cc(F)c(Nc6nc7cnc(NC8CCC(C(=O)N9CCCC9)CC8)nc7n6C6CCOC6)c5F)CC4)nc32)C1.

What is the InChIKey of [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

The InChIKey is KPTIFGHHBFNMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65F6N13O4/c1-53(2,75)30-10-15-34(20-30)72-46-41(65-51(72)67-44-38(57)21-31(55)22-39(44)58)25-61-50(69-46)64-33-13-8-29(9-14-33)54(3,76)24-36-37(56)23-40(59)45(43(36)60)68-52-66-42-26-62-49(70-47(42)73(52)35-16-19-77-27-35)63-32-11-6-28(7-12-32)48(74)71-17-4-5-18-71/h21-23,25-26,28-30,32-35,75-76H,4-20,24,27H2,1-3H3,(H,65,67)(H,66,68)(H,61,64,69)(H,62,63,70).

What are the key properties of [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?

[4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 1074.19 g/mol, XLogP of 9.92, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-(oxolan-3-yl)-8-[2,4,6-trifluoro-3-[2-hydroxy-2-[4-[[9-[3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propyl]anilino]purin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123777902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).