6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

C30H30FN7O5 — CID 56656336

About 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (PubChem CID 56656336) has the molecular formula C30H30FN7O5 and a molecular weight of 587.61 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
• PubChem CID: 56656336
• Molecular Formula: C30H30FN7O5
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
• SMILES: Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cnc([C@H](O)CO)cn2)c1=O
• InChI: InChI=1S/C30H30FN7O5/c1-30(2,3)17-8-16-11-34-38(29(43)27(16)20(31)9-17)24-7-5-6-18(19(24)14-39)21-10-22(28(42)37(4)36-21)35-26-13-32-23(12-33-26)25(41)15-40/h5-13,25,39-41H,14-15H2,1-4H3,(H,33,35)/t25-/m1/s1
• InChIKey: QYNYMKSZWFGTQZ-RUZDIDTESA-N
• XLogP: 2.63
• TPSA: 168.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]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-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (CID 56656336) is 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]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-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]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-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cnc([C@H](O)CO)cn2)c1=O.

What is the InChIKey of 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

The InChIKey is QYNYMKSZWFGTQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H30FN7O5/c1-30(2,3)17-8-16-11-34-38(29(43)27(16)20(31)9-17)24-7-5-6-18(19(24)14-39)21-10-22(28(42)37(4)36-21)35-26-13-32-23(12-33-26)25(41)15-40/h5-13,25,39-41H,14-15H2,1-4H3,(H,33,35)/t25-/m1/s1.

What are the key properties of 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one has a molecular weight of 587.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-[5-[[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 56656336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).