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

C35H40FN7O4 — CID 56656506

IUPAC6-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
SMILESCN(C)CC(C)(C)Oc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C35H40FN7O4/c1-34(2,3)22-14-21-17-38-43(33(46)31(21)26(36)15-22)29-11-9-10-24(25(29)19-44)27-16-28(32(45)42(8)40-27)39-30-13-12-23(18-37-30)47-35(4,5)20-41(6)7/h9-18,44H,19-20H2,1-8H3,(H,37,39)
InChIKeyVHBDQOZVBQYQKB-UHFFFAOYSA-N
MW641.75 g/mol
LogP4.93
Rot. Bonds9

About 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

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 (PubChem CID 56656506) has the molecular formula C35H40FN7O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID56656506
Molecular FormulaC35H40FN7O4
Molecular Weight641.75 g/mol
Exact Mass641.31
IUPAC Name6-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
SMILESCN(C)CC(C)(C)Oc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C35H40FN7O4/c1-34(2,3)22-14-21-17-38-43(33(46)31(21)26(36)15-22)29-11-9-10-24(25(29)19-44)27-16-28(32(45)42(8)40-27)39-30-13-12-23(18-37-30)47-35(4,5)20-41(6)7/h9-18,44H,19-20H2,1-8H3,(H,37,39)
InChIKeyVHBDQOZVBQYQKB-UHFFFAOYSA-N
XLogP4.93
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC(C)(C)Oc1ccc(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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?
The InChIKey is VHBDQOZVBQYQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O4/c1-34(2,3)22-14-21-17-38-43(33(46)31(21)26(36)15-22)29-11-9-10-24(25(29)19-44)27-16-28(32(45)42(8)40-27)39-30-13-12-23(18-37-30)47-35(4,5)20-41(6)7/h9-18,44H,19-20H2,1-8H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 641.75 g/mol, XLogP of 4.93, 9 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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 56656506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).