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

C33H35FN6O4 — CID 46909194

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCNCCOc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H35FN6O4/c1-33(2,3)22-13-20-16-37-40(32(43)30(20)26(34)15-22)28-8-6-7-24(25(28)19-41)21-14-27(31(42)39(5)18-21)38-29-10-9-23(17-36-29)44-12-11-35-4/h6-10,13-18,35,41H,11-12,19H2,1-5H3,(H,36,38)
InChIKeyOASKUABBGQEACJ-UHFFFAOYSA-N
MW598.68 g/mol
LogP4.42
Rot. Bonds9

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46909194) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46909194
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCNCCOc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H35FN6O4/c1-33(2,3)22-13-20-16-37-40(32(43)30(20)26(34)15-22)28-8-6-7-24(25(28)19-41)21-14-27(31(42)39(5)18-21)38-29-10-9-23(17-36-29)44-12-11-35-4/h6-10,13-18,35,41H,11-12,19H2,1-5H3,(H,36,38)
InChIKeyOASKUABBGQEACJ-UHFFFAOYSA-N
XLogP4.42
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 46909194) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is CNCCOc1ccc(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-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is OASKUABBGQEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-33(2,3)22-13-20-16-37-40(32(43)30(20)26(34)15-22)28-8-6-7-24(25(28)19-41)21-14-27(31(42)39(5)18-21)38-29-10-9-23(17-36-29)44-12-11-35-4/h6-10,13-18,35,41H,11-12,19H2,1-5H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 598.68 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46909194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).