(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol

C₄₆H₄₄F₂N₁₄O₂ — CID 138541549

About (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol

(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol (PubChem CID 138541549) has the molecular formula C₄₆H₄₄F₂N₁₄O₂ and a molecular weight of 862.95 g/mol. Its IUPAC name is (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol
• PubChem CID: 138541549
• Molecular Formula: C₄₆H₄₄F₂N₁₄O₂
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.37
• IUPAC Name: (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol
• SMILES: C[C@@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.C[C@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
• InChI: InChI=1S/2C23H22FN7O/c2*1-14(12-32)31-13-28-20-22(26-7-6-15-10-27-19-5-3-2-4-18(15)19)29-21(30-23(20)31)16-8-17(24)11-25-9-16/h2*2-5,8-11,13-14,27,32H,6-7,12H2,1H3,(H,26,29,30)/t2*14-/m10/s1
• InChIKey: OVXXTFHJGPAXPB-IKFJUQJOSA-N
• XLogP: 7.43
• TPSA: 209.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?

The IUPAC name of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol (CID 138541549) is (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol is C[C@@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.C[C@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.

What is the InChIKey of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?

The InChIKey is OVXXTFHJGPAXPB-IKFJUQJOSA-N. The full InChI is InChI=1S/2C23H22FN7O/c2*1-14(12-32)31-13-28-20-22(26-7-6-15-10-27-19-5-3-2-4-18(15)19)29-21(30-23(20)31)16-8-17(24)11-25-9-16/h2*2-5,8-11,13-14,27,32H,6-7,12H2,1H3,(H,26,29,30)/t2*14-/m10/s1.

What are the key properties of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?

(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol has a molecular weight of 862.95 g/mol, XLogP of 7.43, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;(2R)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 138541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138541549 — identifiers, structure, computed properties (public domain)

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