2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile

C25H24N6O — CID 145213881

IUPAC2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(\Cc1ccncc1)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C25H24N6O/c1-16-23(22(28-3)14-18-8-10-29-11-9-18)24(21(15-26)25(27)32-16)19-4-6-20(7-5-19)31-13-12-30-17(31)2/h4-13,24H,14,27H2,1-3H3/b28-22+
InChIKeyFRLMXGQCZVMHPB-XAYXJRQQSA-N
MW424.51 g/mol
LogP3.97
Rot. Bonds5

About 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile

2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile (PubChem CID 145213881) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile
PubChem CID145213881
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(\Cc1ccncc1)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C25H24N6O/c1-16-23(22(28-3)14-18-8-10-29-11-9-18)24(21(15-26)25(27)32-16)19-4-6-20(7-5-19)31-13-12-30-17(31)2/h4-13,24H,14,27H2,1-3H3/b28-22+
InChIKeyFRLMXGQCZVMHPB-XAYXJRQQSA-N
XLogP3.97
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane
CID 145213746
2-amino-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile
CID 145213795
2-amino-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;ethane
CID 145213794
6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135132934
2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile
CID 145213809
6-amino-4-[4-(2-methylimidazol-1-yl)phenyl]-3-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 135133238
6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135133341
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026
2-amino-5-(C,N-dimethylcarbonimidoyl)-6-methyl-4-[4-(1,2,6-oxadiazinan-2-yl)phenyl]-4H-pyran-3-carbonitrile
CID 145213820
6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
CID 90485049
2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile
CID 145213645
(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114890

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile (CID 145213881) is 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile is C/N=C(\Cc1ccncc1)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2C)cc1.
What is the InChIKey of 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile?
The InChIKey is FRLMXGQCZVMHPB-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H24N6O/c1-16-23(22(28-3)14-18-8-10-29-11-9-18)24(21(15-26)25(27)32-16)19-4-6-20(7-5-19)31-13-12-30-17(31)2/h4-13,24H,14,27H2,1-3H3/b28-22+.
What are the key properties of 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile?
2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-[4-(2-methylimidazol-1-yl)phenyl]-5-[N-methyl-C-(pyridin-4-ylmethyl)carbonimidoyl]-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).