4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

C21H21FN6O — CID 46216213

IUPAC4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccnc3F)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-5-7-15(29)8-6-14)26-19(27-21(17)28)16-4-3-10-23-18(16)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27)
InChIKeyCNYUUYZNIMYOHK-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.97
Rot. Bonds6

About 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 46216213) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID46216213
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccnc3F)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-5-7-15(29)8-6-14)26-19(27-21(17)28)16-4-3-10-23-18(16)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27)
InChIKeyCNYUUYZNIMYOHK-UHFFFAOYSA-N
XLogP3.97
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (CID 46216213) is 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccnc3F)nc21.
What is the InChIKey of 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is CNYUUYZNIMYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-5-7-15(29)8-6-14)26-19(27-21(17)28)16-4-3-10-23-18(16)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 392.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 46216213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).