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

C34H37FN8O3 — CID 56656052

About 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

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 (PubChem CID 56656052) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56656052
• Molecular Formula: C34H37FN8O3
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.30
• IUPAC Name: 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
• SMILES: CN1CCC(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nn2)CC1
• InChI: InChI=1S/C34H37FN8O3/c1-34(2,3)22-15-21-18-36-43(33(46)31(21)25(35)16-22)29-8-6-7-23(24(29)19-44)27-17-28(32(45)42(5)40-27)37-30-10-9-26(38-39-30)20-11-13-41(4)14-12-20/h6-10,15-18,20,44H,11-14,19H2,1-5H3,(H,37,39)
• InChIKey: PGIWFMQDNWHZGQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 131.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nn2)CC1.

What is the InChIKey of 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?

The InChIKey is PGIWFMQDNWHZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-34(2,3)22-15-21-18-36-43(33(46)31(21)25(35)16-22)29-8-6-7-23(24(29)19-44)27-17-28(32(45)42(5)40-27)37-30-10-9-26(38-39-30)20-11-13-41(4)14-12-20/h6-10,15-18,20,44H,11-14,19H2,1-5H3,(H,37,39).

What are the key properties of 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?

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 has a molecular weight of 624.72 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).