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

C33H36FN7O4 — CID 56655976

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOCCNCc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C33H36FN7O4/c1-33(2,3)22-13-21-18-37-41(32(44)30(21)25(34)14-22)28-8-6-7-23(24(28)19-42)26-15-27(31(43)40(4)39-26)38-29-10-9-20(17-36-29)16-35-11-12-45-5/h6-10,13-15,17-18,35,42H,11-12,16,19H2,1-5H3,(H,36,38)
InChIKeyQDQQAROVPIQXBX-UHFFFAOYSA-N
MW613.69 g/mol
LogP3.95
Rot. Bonds10

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56655976) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56655976
Molecular FormulaC33H36FN7O4
Molecular Weight613.69 g/mol
Exact Mass613.28
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCOCCNCc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C33H36FN7O4/c1-33(2,3)22-13-21-18-37-41(32(44)30(21)25(34)14-22)28-8-6-7-23(24(28)19-42)26-15-27(31(43)40(4)39-26)38-29-10-9-20(17-36-29)16-35-11-12-45-5/h6-10,13-15,17-18,35,42H,11-12,16,19H2,1-5H3,(H,36,38)
InChIKeyQDQQAROVPIQXBX-UHFFFAOYSA-N
XLogP3.95
TPSA136.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56655976) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)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-methoxyethylamino)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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is COCCNCc1ccc(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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is QDQQAROVPIQXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-33(2,3)22-13-21-18-37-41(32(44)30(21)25(34)14-22)28-8-6-7-23(24(28)19-42)26-15-27(31(43)40(4)39-26)38-29-10-9-20(17-36-29)16-35-11-12-45-5/h6-10,13-15,17-18,35,42H,11-12,16,19H2,1-5H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 613.69 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 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-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56655976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).