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

C33H32FN7O4 — CID 86686835

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cnnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1
InChIInChI=1S/C33H32FN7O4/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/h4-8,13-18,42H,9-12,19H2,1-3H3,(H,35,38,39)
InChIKeyBXVCHAZXPWCPDQ-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.38
Rot. Bonds6

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one (PubChem CID 86686835) has the molecular formula C33H32FN7O4 and a molecular weight of 609.66 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]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one
PubChem CID86686835
Molecular FormulaC33H32FN7O4
Molecular Weight609.66 g/mol
Exact Mass609.25
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cnnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1
InChIInChI=1S/C33H32FN7O4/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/h4-8,13-18,42H,9-12,19H2,1-3H3,(H,35,38,39)
InChIKeyBXVCHAZXPWCPDQ-UHFFFAOYSA-N
XLogP4.38
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]phthalazin-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]phthalazin-1-one (CID 86686835) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-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]phthalazin-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]phthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cnnc(Nc5ccc(C(=O)N6CCOCC6)cn5)c4)c3CO)ncc2c1.
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]phthalazin-1-one?
The InChIKey is BXVCHAZXPWCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4/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/h4-8,13-18,42H,9-12,19H2,1-3H3,(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]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one has a molecular weight of 609.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 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-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-4-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).