6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one

C33H34FN7O4 — CID 71599408

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one (PubChem CID 71599408) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one
• PubChem CID: 71599408
• Molecular Formula: C33H34FN7O4
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.27
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one
• SMILES: CC(C)(C)c1cc(F)c2c(c1)CNN(c1cccc(-c3cnnc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3)c1CO)C2=O
• InChI: InChI=1S/C33H34FN7O4/c1-33(2,3)23-13-22-18-37-41(32(44)30(22)26(34)15-23)27-6-4-5-24(25(27)19-42)21-14-29(39-36-17-21)38-28-8-7-20(16-35-28)31(43)40-9-11-45-12-10-40/h4-8,13-17,37,42H,9-12,18-19H2,1-3H3,(H,35,38,39)
• InChIKey: AFTUUBVQHZHKLK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one?

The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one (CID 71599408) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one.

What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one?

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one is CC(C)(C)c1cc(F)c2c(c1)CNN(c1cccc(-c3cnnc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3)c1CO)C2=O.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one?

The InChIKey is AFTUUBVQHZHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-33(2,3)23-13-22-18-37-41(32(44)30(22)26(34)15-23)27-6-4-5-24(25(27)19-42)21-14-29(39-36-17-21)38-28-8-7-20(16-35-28)31(43)40-9-11-45-12-10-40/h4-8,13-17,37,42H,9-12,18-19H2,1-3H3,(H,35,38,39).

What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one?

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one has a molecular weight of 611.68 g/mol, XLogP of 4.35, 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-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]-3,4-dihydrophthalazin-1-one is sourced from PubChem (CID 71599408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).