1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

C19H14Cl2N6O — CID 168991613

IUPAC1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Cl)c(-n2cnc3cc(Nc4ccc(C)nn4)ccc32)nc1Cl
InChIInChI=1S/C19H14Cl2N6O/c1-10-3-6-17(26-25-10)23-12-4-5-16-15(7-12)22-9-27(16)19-14(20)8-13(11(2)28)18(21)24-19/h3-9H,1-2H3,(H,23,26)
InChIKeySEBBBHJPIJZNNN-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.77
Rot. Bonds4

About 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 168991613) has the molecular formula C19H14Cl2N6O and a molecular weight of 413.27 g/mol. Its IUPAC name is 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
PubChem CID168991613
Molecular FormulaC19H14Cl2N6O
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Cl)c(-n2cnc3cc(Nc4ccc(C)nn4)ccc32)nc1Cl
InChIInChI=1S/C19H14Cl2N6O/c1-10-3-6-17(26-25-10)23-12-4-5-16-15(7-12)22-9-27(16)19-14(20)8-13(11(2)28)18(21)24-19/h3-9H,1-2H3,(H,23,26)
InChIKeySEBBBHJPIJZNNN-UHFFFAOYSA-N
XLogP4.77
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 168991627
1-[2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
CID 168991814
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168992092
1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168991871
1-[5-ethyl-6-(1-ethyl-3-methylpyrazol-4-yl)-2-pyridinyl]-N-(6-methylpyridazin-3-yl)benzimidazol-5-amine
CID 168992042
2,3-dimethyl-N-(6-methylpyridazin-3-yl)quinoxalin-6-amine
CID 170503109
1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991744
1-[6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-[5-methyl-1-(2,2,2-trifluoroethyl)triazol-4-yl]-3-pyridinyl]ethanol
CID 170075682
1-[2-[3-[difluoro(phosphanyl)methyl]-1-methylpyrazol-5-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168991362
1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 176675310
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(6-methylpyridazin-3-yl)amino]imidazo[4,5-c]pyridin-1-yl]-3-pyridinyl]ethanone
CID 175985370
2-chloro-4-fluoro-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]benzamide
CID 50946377

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (CID 168991613) is 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is CC(=O)c1cc(Cl)c(-n2cnc3cc(Nc4ccc(C)nn4)ccc32)nc1Cl.
What is the InChIKey of 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The InChIKey is SEBBBHJPIJZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O/c1-10-3-6-17(26-25-10)23-12-4-5-16-15(7-12)22-9-27(16)19-14(20)8-13(11(2)28)18(21)24-19/h3-9H,1-2H3,(H,23,26).
What are the key properties of 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 413.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dichloro-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 168991613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).