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

C21H21FN6O — CID 46214371

IUPAC3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3F)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-18-20(24-9-7-14-5-6-16(29)10-17(14)22)26-19(27-21(18)28)15-4-3-8-23-11-15/h3-6,8,10-13,29H,7,9H2,1-2H3,(H,24,26,27)
InChIKeyZMMYMIXUKCCBJH-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.97
Rot. Bonds6

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

3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol (PubChem CID 46214371) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
PubChem CID46214371
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3F)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-18-20(24-9-7-14-5-6-16(29)10-17(14)22)26-19(27-21(18)28)15-4-3-8-23-11-15/h3-6,8,10-13,29H,7,9H2,1-2H3,(H,24,26,27)
InChIKeyZMMYMIXUKCCBJH-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol?
The IUPAC name of 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol (CID 46214371) is 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccc(O)cc3F)nc(-c3cccnc3)nc21.
What is the InChIKey of 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol?
The InChIKey is ZMMYMIXUKCCBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13(2)28-12-25-18-20(24-9-7-14-5-6-16(29)10-17(14)22)26-19(27-21(18)28)15-4-3-8-23-11-15/h3-6,8,10-13,29H,7,9H2,1-2H3,(H,24,26,27).
What are the key properties of 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol?
3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-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 3-fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol is sourced from PubChem (CID 46214371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).