3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol

C16H17FN4O — CID 129147459

IUPAC3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
SMILESCCC(C)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H17FN4O/c1-3-9(2)21-7-13(10-4-11(17)6-12(22)5-10)14-15(18)19-8-20-16(14)21/h4-9,22H,3H2,1-2H3,(H2,18,19,20)
InChIKeyPGGWWPAEUQCDGV-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol

3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol (PubChem CID 129147459) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol.

Molecular Properties

Compound Name3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
PubChem CID129147459
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
SMILESCCC(C)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H17FN4O/c1-3-9(2)21-7-13(10-4-11(17)6-12(22)5-10)14-15(18)19-8-20-16(14)21/h4-9,22H,3H2,1-2H3,(H2,18,19,20)
InChIKeyPGGWWPAEUQCDGV-UHFFFAOYSA-N
XLogP3.50
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 118630945
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
CID 141090867
5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 175521077
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518596
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856
3-[4-amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974
3-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol
CID 174404763
5-tert-butyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 59021381
7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 148565372

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol?
The IUPAC name of 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol (CID 129147459) is 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol.
What is the SMILES notation for 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol?
The canonical SMILES for 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol is CCC(C)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol?
The InChIKey is PGGWWPAEUQCDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-3-9(2)21-7-13(10-4-11(17)6-12(22)5-10)14-15(18)19-8-20-16(14)21/h4-9,22H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol?
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol has a molecular weight of 300.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol is sourced from PubChem (CID 129147459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).