6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one

C32H32FN5O4 — CID 46908998

IUPAC6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCC(O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C32H32FN5O4/c1-18(40)19-9-10-28(34-14-19)36-26-12-21(16-37(5)30(26)41)23-7-6-8-27(24(23)17-39)38-31(42)29-20(15-35-38)11-22(13-25(29)33)32(2,3)4/h6-16,18,39-40H,17H2,1-5H3,(H,34,36)
InChIKeyBMJLTQCFGUWFPP-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.87
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (PubChem CID 46908998) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
PubChem CID46908998
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Name6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCC(O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C32H32FN5O4/c1-18(40)19-9-10-28(34-14-19)36-26-12-21(16-37(5)30(26)41)23-7-6-8-27(24(23)17-39)38-31(42)29-20(15-35-38)11-22(13-25(29)33)32(2,3)4/h6-16,18,39-40H,17H2,1-5H3,(H,34,36)
InChIKeyBMJLTQCFGUWFPP-UHFFFAOYSA-N
XLogP4.87
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (CID 46908998) is 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is CC(O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The InChIKey is BMJLTQCFGUWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-18(40)19-9-10-28(34-14-19)36-26-12-21(16-37(5)30(26)41)23-7-6-8-27(24(23)17-39)38-31(42)29-20(15-35-38)11-22(13-25(29)33)32(2,3)4/h6-16,18,39-40H,17H2,1-5H3,(H,34,36).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one has a molecular weight of 569.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 46908998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).