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

C34H34FN7O5 — CID 123889111

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 123889111) has the molecular formula C34H34FN7O5 and a molecular weight of 639.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
• PubChem CID: 123889111
• Molecular Formula: C34H34FN7O5
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.26
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
• SMILES: Cc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1
• InChI: InChI=1S/C34H34FN7O5/c1-19-29(39-40-31(44)30(19)38-27-9-8-20(16-36-27)32(45)41-10-12-47-13-11-41)23-6-5-7-26(24(23)18-43)42-33(46)28-21(17-37-42)14-22(15-25(28)35)34(2,3)4/h5-9,14-17,43H,10-13,18H2,1-4H3,(H,40,44)(H,36,38,39)
• InChIKey: UORWQSPMWTURNK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one (CID 123889111) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one.

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

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is Cc1c(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1.

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

The InChIKey is UORWQSPMWTURNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O5/c1-19-29(39-40-31(44)30(19)38-27-9-8-20(16-36-27)32(45)41-10-12-47-13-11-41)23-6-5-7-26(24(23)18-43)42-33(46)28-21(17-37-42)14-22(15-25(28)35)34(2,3)4/h5-9,14-17,43H,10-13,18H2,1-4H3,(H,40,44)(H,36,38,39).

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 639.69 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 123889111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).