4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

C21H23F3N6O2 — CID 53244735

About 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 53244735) has the molecular formula C21H23F3N6O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 53244735
• Molecular Formula: C21H23F3N6O2
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.20
• IUPAC Name: 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
• SMILES: [2H]C1([2H])C[C@H](n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)CO1
• InChI: InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1/i6D2
• InChIKey: IBGLGMOPHJQDJB-JQESREJDSA-N
• XLogP: 3.66
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol (CID 53244735) is 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is [2H]C1([2H])C[C@H](n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)CO1.

What is the InChIKey of 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is IBGLGMOPHJQDJB-JQESREJDSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1/i6D2.

What are the key properties of 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol?

4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 450.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[(3S)-5,5-dideuteriooxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53244735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).