6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

C34H34FN7O4 — CID 78324637

About 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 78324637) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
• PubChem CID: 78324637
• Molecular Formula: C34H34FN7O4
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.27
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
• SMILES: Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
• InChI: InChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38)
• InChIKey: XXOIRJODGNBWBK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 78324637) is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

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

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.

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

The InChIKey is XXOIRJODGNBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38).

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

6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 623.69 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 78324637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).