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

C34H36FN7O4 — CID 56656504

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN7O4/c1-34(2,3)22-11-21-15-37-42(33(45)31(21)26(35)12-22)29-8-6-7-24(25(29)19-43)27-13-28(32(44)40(4)39-27)38-30-10-9-20(14-36-30)16-41-17-23(18-41)46-5/h6-15,23,43H,16-19H2,1-5H3,(H,36,38)
InChIKeyCPPSMYIJJWISLY-UHFFFAOYSA-N
MW625.71 g/mol
LogP4.04
Rot. Bonds8

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56656504) has the molecular formula C34H36FN7O4 and a molecular weight of 625.71 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56656504
Molecular FormulaC34H36FN7O4
Molecular Weight625.71 g/mol
Exact Mass625.28
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN7O4/c1-34(2,3)22-11-21-15-37-42(33(45)31(21)26(35)12-22)29-8-6-7-24(25(29)19-43)27-13-28(32(44)40(4)39-27)38-30-10-9-20(14-36-30)16-41-17-23(18-41)46-5/h6-15,23,43H,16-19H2,1-5H3,(H,36,38)
InChIKeyCPPSMYIJJWISLY-UHFFFAOYSA-N
XLogP4.04
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56656504) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is COC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)C1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is CPPSMYIJJWISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4/c1-34(2,3)22-11-21-15-37-42(33(45)31(21)26(35)12-22)29-8-6-7-24(25(29)19-43)27-13-28(32(44)40(4)39-27)38-30-10-9-20(14-36-30)16-41-17-23(18-41)46-5/h6-15,23,43H,16-19H2,1-5H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(3-methoxyazetidin-1-yl)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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 625.71 g/mol, XLogP of 4.04, 8 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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56656504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).