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

C34H38FN7O4 — CID 56656054

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOCCN(C)Cc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C34H38FN7O4/c1-34(2,3)23-14-22-18-37-42(33(45)31(22)26(35)15-23)29-9-7-8-24(25(29)20-43)27-16-28(32(44)41(5)39-27)38-30-11-10-21(17-36-30)19-40(4)12-13-46-6/h7-11,14-18,43H,12-13,19-20H2,1-6H3,(H,36,38)
InChIKeyKBFSVKCGSIKJKP-UHFFFAOYSA-N
MW627.72 g/mol
LogP4.29
Rot. Bonds10

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56656054) has the molecular formula C34H38FN7O4 and a molecular weight of 627.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56656054
Molecular FormulaC34H38FN7O4
Molecular Weight627.72 g/mol
Exact Mass627.30
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOCCN(C)Cc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C34H38FN7O4/c1-34(2,3)23-14-22-18-37-42(33(45)31(22)26(35)15-23)29-9-7-8-24(25(29)20-43)27-16-28(32(44)41(5)39-27)38-30-11-10-21(17-36-30)19-40(4)12-13-46-6/h7-11,14-18,43H,12-13,19-20H2,1-6H3,(H,36,38)
InChIKeyKBFSVKCGSIKJKP-UHFFFAOYSA-N
XLogP4.29
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56656054) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is COCCN(C)Cc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is KBFSVKCGSIKJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O4/c1-34(2,3)23-14-22-18-37-42(33(45)31(22)26(35)15-23)29-9-7-8-24(25(29)20-43)27-16-28(32(44)41(5)39-27)38-30-11-10-21(17-36-30)19-40(4)12-13-46-6/h7-11,14-18,43H,12-13,19-20H2,1-6H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 627.72 g/mol, XLogP of 4.29, 10 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-[5-[[5-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56656054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).