5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one

C27H26FN7O2 — CID 118938043

IUPAC5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one
SMILESCC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-15(20-13-32-35(27(2,3)4)26(37)21(20)16-8-6-5-7-9-16)34-25-22(24(29)30-14-31-25)23(33-34)17-10-18(28)12-19(36)11-17/h5-15,36H,1-4H3,(H2,29,30,31)
InChIKeyJEUYMDDQIUARMV-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.51
Rot. Bonds4

About 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one

5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one (PubChem CID 118938043) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one
PubChem CID118938043
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one
SMILESCC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O2/c1-15(20-13-32-35(27(2,3)4)26(37)21(20)16-8-6-5-7-9-16)34-25-22(24(29)30-14-31-25)23(33-34)17-10-18(28)12-19(36)11-17/h5-15,36H,1-4H3,(H2,29,30,31)
InChIKeyJEUYMDDQIUARMV-UHFFFAOYSA-N
XLogP4.51
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one?
The IUPAC name of 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one (CID 118938043) is 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one.
What is the SMILES notation for 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one?
The canonical SMILES for 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one is CC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one?
The InChIKey is JEUYMDDQIUARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-15(20-13-32-35(27(2,3)4)26(37)21(20)16-8-6-5-7-9-16)34-25-22(24(29)30-14-31-25)23(33-34)17-10-18(28)12-19(36)11-17/h5-15,36H,1-4H3,(H2,29,30,31).
What are the key properties of 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one?
5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one has a molecular weight of 499.55 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-tert-butyl-4-phenylpyridazin-3-one is sourced from PubChem (CID 118938043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).