2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile

C29H30N6O — CID 145213809

IUPAC2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2ccccn2)cc1)C1CCCCC1
InChIInChI=1S/C29H30N6O/c1-19-25(27(32-2)21-8-4-3-5-9-21)26(23(18-30)28(31)36-19)20-11-13-22(14-12-20)35-17-16-34-29(35)24-10-6-7-15-33-24/h6-7,10-17,21,26H,3-5,8-9,31H2,1-2H3/b32-27+
InChIKeyPKYNVGRNOQMTGW-QVAGMWBUSA-N
MW478.60 g/mol
LogP5.67
Rot. Bonds5

About 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile

2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile (PubChem CID 145213809) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile
PubChem CID145213809
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile
SMILESC/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2ccccn2)cc1)C1CCCCC1
InChIInChI=1S/C29H30N6O/c1-19-25(27(32-2)21-8-4-3-5-9-21)26(23(18-30)28(31)36-19)20-11-13-22(14-12-20)35-17-16-34-29(35)24-10-6-7-15-33-24/h6-7,10-17,21,26H,3-5,8-9,31H2,1-2H3/b32-27+
InChIKeyPKYNVGRNOQMTGW-QVAGMWBUSA-N
XLogP5.67
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile (CID 145213809) is 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile is C/N=C(/C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2-c2ccccn2)cc1)C1CCCCC1.
What is the InChIKey of 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile?
The InChIKey is PKYNVGRNOQMTGW-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H30N6O/c1-19-25(27(32-2)21-8-4-3-5-9-21)26(23(18-30)28(31)36-19)20-11-13-22(14-12-20)35-17-16-34-29(35)24-10-6-7-15-33-24/h6-7,10-17,21,26H,3-5,8-9,31H2,1-2H3/b32-27+.
What are the key properties of 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile?
2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(C-cyclohexyl-N-methylcarbonimidoyl)-6-methyl-4-[4-(2-pyridin-2-ylimidazol-1-yl)phenyl]-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).