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

C28H32N6O — CID 145213794

IUPAC2-amino-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;ethane
SMILESC/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2cccnc2)cc1)C(C)C.CC
InChIInChI=1S/C26H26N6O.C2H6/c1-16(2)24(29-4)22-17(3)33-25(28)21(14-27)23(22)18-7-9-20(10-8-18)32-13-12-31-26(32)19-6-5-11-30-15-19;1-2/h5-13,15-16,23H,28H2,1-4H3;1-2H3/b29-24+;
InChIKeyPOJBFJYUHRYLIW-DHRMVMEWSA-N
MW468.61 g/mol
LogP5.77
Rot. Bonds5

About 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

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 (PubChem CID 145213794) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;ethane
PubChem CID145213794
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name2-amino-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;ethane
SMILESC/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2cccnc2)cc1)C(C)C.CC
InChIInChI=1S/C26H26N6O.C2H6/c1-16(2)24(29-4)22-17(3)33-25(28)21(14-27)23(22)18-7-9-20(10-8-18)32-13-12-31-26(32)19-6-5-11-30-15-19;1-2/h5-13,15-16,23H,28H2,1-4H3;1-2H3/b29-24+;
InChIKeyPOJBFJYUHRYLIW-DHRMVMEWSA-N
XLogP5.77
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.77
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-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-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane
CID 145213746
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
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
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
2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile
CID 145213849
6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135132938
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
2-amino-4-(4-imidazol-1-ylphenyl)-6-methyl-5-(N-propan-2-yl-C-pyrimidin-5-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;methylcyclopropane
CID 145213897
2-amino-6-(dimethylamino)-4-[4-(2-ethylimidazol-1-yl)phenyl]-5-(1-pyrimidin-5-ylethenyl)-4H-pyran-3-carbonitrile
CID 145213645
6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135132934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2cccnc2)cc1)C(C)C.CC.
What is the InChIKey of 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?
The InChIKey is POJBFJYUHRYLIW-DHRMVMEWSA-N. The full InChI is InChI=1S/C26H26N6O.C2H6/c1-16(2)24(29-4)22-17(3)33-25(28)21(14-27)23(22)18-7-9-20(10-8-18)32-13-12-31-26(32)19-6-5-11-30-15-19;1-2/h5-13,15-16,23H,28H2,1-4H3;1-2H3/b29-24+;.
What are the key properties of 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?
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 has a molecular weight of 468.61 g/mol, XLogP of 5.77, 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-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile;ethane is sourced from PubChem (CID 145213794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).