6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one

C29H30FN7O3 — CID 86683952

IUPAC6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C29H30FN7O3/c1-16-9-24(34-36(16)6)33-23-11-18(14-35(5)27(23)39)20-7-8-31-26(21(20)15-38)37-28(40)25-17(13-32-37)10-19(12-22(25)30)29(2,3)4/h7-14,38H,15H2,1-6H3,(H,33,34)
InChIKeyQTKKIUMPXCVBTG-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.86
Rot. Bonds5

About 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one

6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one (PubChem CID 86683952) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
PubChem CID86683952
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C29H30FN7O3/c1-16-9-24(34-36(16)6)33-23-11-18(14-35(5)27(23)39)20-7-8-31-26(21(20)15-38)37-28(40)25-17(13-32-37)10-19(12-22(25)30)29(2,3)4/h7-14,38H,15H2,1-6H3,(H,33,34)
InChIKeyQTKKIUMPXCVBTG-UHFFFAOYSA-N
XLogP3.86
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one (CID 86683952) is 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one is Cc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C.
What is the InChIKey of 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The InChIKey is QTKKIUMPXCVBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-16-9-24(34-36(16)6)33-23-11-18(14-35(5)27(23)39)20-7-8-31-26(21(20)15-38)37-28(40)25-17(13-32-37)10-19(12-22(25)30)29(2,3)4/h7-14,38H,15H2,1-6H3,(H,33,34).
What are the key properties of 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one has a molecular weight of 543.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 86683952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).