6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

C31H31FN6O5S — CID 56655668

IUPAC6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCCS(=O)(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C31H31FN6O5S/c1-6-44(42,43)20-10-11-27(33-16-20)35-25-14-24(36-37(5)29(25)40)21-8-7-9-26(22(21)17-39)38-30(41)28-18(15-34-38)12-19(13-23(28)32)31(2,3)4/h7-16,39H,6,17H2,1-5H3,(H,33,35)
InChIKeyANVJNBZYGXTCLW-UHFFFAOYSA-N
MW618.69 g/mol
LogP4.01
Rot. Bonds7

About 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (PubChem CID 56655668) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
PubChem CID56655668
Molecular FormulaC31H31FN6O5S
Molecular Weight618.69 g/mol
Exact Mass618.21
IUPAC Name6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
SMILESCCS(=O)(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C31H31FN6O5S/c1-6-44(42,43)20-10-11-27(33-16-20)35-25-14-24(36-37(5)29(25)40)21-8-7-9-26(22(21)17-39)38-30(41)28-18(15-34-38)12-19(13-23(28)32)31(2,3)4/h7-16,39H,6,17H2,1-5H3,(H,33,35)
InChIKeyANVJNBZYGXTCLW-UHFFFAOYSA-N
XLogP4.01
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-tert-butyl-2-[3-[5-[[5-[2-(ethylamino)propan-2-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656449
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656454
6-tert-butyl-2-[3-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656506
6-tert-butyl-2-[3-[5-[[5-[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 123717444
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656052
6-tert-butyl-2-[3-[5-[[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 66742482
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
CID 71571975
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 71257854
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
CID 71015850
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908322
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908708
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 129022331

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (CID 56655668) is 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is CCS(=O)(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1.
What is the InChIKey of 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The InChIKey is ANVJNBZYGXTCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-6-44(42,43)20-10-11-27(33-16-20)35-25-14-24(36-37(5)29(25)40)21-8-7-9-26(22(21)17-39)38-30(41)28-18(15-34-38)12-19(13-23(28)32)31(2,3)4/h7-16,39H,6,17H2,1-5H3,(H,33,35).
What are the key properties of 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one has a molecular weight of 618.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 56655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).