2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile

C28H31N5O — CID 134379578

IUPAC2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile
SMILESC=C(Nc1ccc(C)c(-c2ccc(CC3CCOCC3)nn2)c1)c1ccnc(C(C)(C)C#N)c1
InChIInChI=1S/C28H31N5O/c1-19-5-6-23(31-20(2)22-9-12-30-27(16-22)28(3,4)18-29)17-25(19)26-8-7-24(32-33-26)15-21-10-13-34-14-11-21/h5-9,12,16-17,21,31H,2,10-11,13-15H2,1,3-4H3
InChIKeyQPJZNLLSNYYFAR-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.70
Rot. Bonds7

About 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile

2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile (PubChem CID 134379578) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile
PubChem CID134379578
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile
SMILESC=C(Nc1ccc(C)c(-c2ccc(CC3CCOCC3)nn2)c1)c1ccnc(C(C)(C)C#N)c1
InChIInChI=1S/C28H31N5O/c1-19-5-6-23(31-20(2)22-9-12-30-27(16-22)28(3,4)18-29)17-25(19)26-8-7-24(32-33-26)15-21-10-13-34-14-11-21/h5-9,12,16-17,21,31H,2,10-11,13-15H2,1,3-4H3
InChIKeyQPJZNLLSNYYFAR-UHFFFAOYSA-N
XLogP5.70
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 134609653
2-(2-cyanopropan-2-yl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90463027
2-(2-cyanopropan-2-yl)-N-[3-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462501
N-[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 169024706
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile
CID 134380362
2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609615
2-methyl-2-[4-[1-[[6-methyl-5-[5-methyl-6-(2-methylpentan-3-yl)-3-pyridinyl]-3-pyridinyl]amino]ethenyl]-2-pyridinyl]propanenitrile
CID 134379345
2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609474
6-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridazine-4-carboxamide
CID 163513744

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile (CID 134379578) is 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile is C=C(Nc1ccc(C)c(-c2ccc(CC3CCOCC3)nn2)c1)c1ccnc(C(C)(C)C#N)c1.
What is the InChIKey of 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile?
The InChIKey is QPJZNLLSNYYFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-5-6-23(31-20(2)22-9-12-30-27(16-22)28(3,4)18-29)17-25(19)26-8-7-24(32-33-26)15-21-10-13-34-14-11-21/h5-9,12,16-17,21,31H,2,10-11,13-15H2,1,3-4H3.
What are the key properties of 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile?
2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile has a molecular weight of 453.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-[4-methyl-3-[6-(oxan-4-ylmethyl)pyridazin-3-yl]anilino]ethenyl]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 134379578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).