3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol

C23H22FN7O — CID 46216377

IUPAC3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4cc(O)ccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C23H22FN7O/c1-13(2)31-12-28-20-22(29-21(30-23(20)31)15-7-16(24)11-25-9-15)26-6-5-14-10-27-19-8-17(32)3-4-18(14)19/h3-4,7-13,27,32H,5-6H2,1-2H3,(H,26,29,30)
InChIKeyQMGQKDDRYGHRAH-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.45
Rot. Bonds6

About 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol

3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol (PubChem CID 46216377) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol.

Molecular Properties

Compound Name3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol
PubChem CID46216377
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4cc(O)ccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C23H22FN7O/c1-13(2)31-12-28-20-22(29-21(30-23(20)31)15-7-16(24)11-25-9-15)26-6-5-14-10-27-19-8-17(32)3-4-18(14)19/h3-4,7-13,27,32H,5-6H2,1-2H3,(H,26,29,30)
InChIKeyQMGQKDDRYGHRAH-UHFFFAOYSA-N
XLogP4.45
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol?
The IUPAC name of 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol (CID 46216377) is 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol.
What is the SMILES notation for 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol?
The canonical SMILES for 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol is CC(C)n1cnc2c(NCCc3c[nH]c4cc(O)ccc34)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol?
The InChIKey is QMGQKDDRYGHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-13(2)31-12-28-20-22(29-21(30-23(20)31)15-7-16(24)11-25-9-15)26-6-5-14-10-27-19-8-17(32)3-4-18(14)19/h3-4,7-13,27,32H,5-6H2,1-2H3,(H,26,29,30).
What are the key properties of 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol?
3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol has a molecular weight of 431.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-6-ol is sourced from PubChem (CID 46216377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).