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

C33H33FN8O5 — CID 71257854

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

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71257854) has the molecular formula C33H33FN8O5 and a molecular weight of 640.68 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
• PubChem CID: 71257854
• Molecular Formula: C33H33FN8O5
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.26
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
• SMILES: Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C33H33FN8O5/c1-33(2,3)21-13-20-17-37-42(32(46)28(20)24(34)14-21)29-23(18-43)22(7-8-35-29)25-15-26(31(45)40(4)39-25)38-27-6-5-19(16-36-27)30(44)41-9-11-47-12-10-41/h5-8,13-17,43H,9-12,18H2,1-4H3,(H,36,38)
• InChIKey: DCGGENPJJHGPGL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 157.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (CID 71257854) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.

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

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

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

The InChIKey is DCGGENPJJHGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O5/c1-33(2,3)21-13-20-17-37-42(32(46)28(20)24(34)14-21)29-23(18-43)22(7-8-35-29)25-15-26(31(45)40(4)39-25)38-27-6-5-19(16-36-27)30(44)41-9-11-47-12-10-41/h5-8,13-17,43H,9-12,18H2,1-4H3,(H,36,38).

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

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 640.68 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71257854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).