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

C46H44F2N14O2 — CID 138541550

IUPAC2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=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)
InChIKeyOVXXTFHJGPAXPB-UHFFFAOYSA-N
MW862.95 g/mol
LogP7.43
Rot. Bonds14

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

2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol (PubChem CID 138541550) has the molecular formula C46H44F2N14O2 and a molecular weight of 862.95 g/mol. Its IUPAC name is 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol
PubChem CID138541550
Molecular FormulaC46H44F2N14O2
Molecular Weight862.95 g/mol
Exact Mass862.37
IUPAC Name2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=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)
InChIKeyOVXXTFHJGPAXPB-UHFFFAOYSA-N
XLogP7.43
TPSA209.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 57.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?
The IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol (CID 138541550) is 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 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?
The canonical SMILES for 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol is CC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CC(CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?
The InChIKey is OVXXTFHJGPAXPB-UHFFFAOYSA-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).
What are the key properties of 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol?
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 2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 138541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).