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

C34H37FN6O4 — CID 46908708

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCOCCNCc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H37FN6O4/c1-34(2,3)24-13-22-18-38-41(33(44)31(22)27(35)15-24)29-8-6-7-25(26(29)20-42)23-14-28(32(43)40(4)19-23)39-30-10-9-21(17-37-30)16-36-11-12-45-5/h6-10,13-15,17-19,36,42H,11-12,16,20H2,1-5H3,(H,37,39)
InChIKeyNAKRDXUFNBVDOB-UHFFFAOYSA-N
MW612.71 g/mol
LogP4.55
Rot. Bonds10

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46908708) has the molecular formula C34H37FN6O4 and a molecular weight of 612.71 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-oxo-3-pyridinyl]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-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46908708
Molecular FormulaC34H37FN6O4
Molecular Weight612.71 g/mol
Exact Mass612.29
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCOCCNCc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H37FN6O4/c1-34(2,3)24-13-22-18-38-41(33(44)31(22)27(35)15-24)29-8-6-7-25(26(29)20-42)23-14-28(32(43)40(4)19-23)39-30-10-9-21(17-37-30)16-36-11-12-45-5/h6-10,13-15,17-19,36,42H,11-12,16,20H2,1-5H3,(H,37,39)
InChIKeyNAKRDXUFNBVDOB-UHFFFAOYSA-N
XLogP4.55
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-oxo-3-pyridinyl]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-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 46908708) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]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-oxo-3-pyridinyl]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-oxo-3-pyridinyl]phenyl]phthalazin-1-one is COCCNCc1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(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-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is NAKRDXUFNBVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O4/c1-34(2,3)24-13-22-18-38-41(33(44)31(22)27(35)15-24)29-8-6-7-25(26(29)20-42)23-14-28(32(43)40(4)19-23)39-30-10-9-21(17-37-30)16-36-11-12-45-5/h6-10,13-15,17-19,36,42H,11-12,16,20H2,1-5H3,(H,37,39).
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-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 612.71 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 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-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46908708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).