2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H36N6O4 — CID 168949443

About 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 168949443) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 168949443
• Molecular Formula: C26H36N6O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.28
• IUPAC Name: 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CC/C(Nc1cncc(OC(C)C)n1)=C(\NNC)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
• InChI: InChI=1S/C26H36N6O4/c1-5-21(30-22-14-28-15-23(31-22)36-16(2)3)24(32-27-4)17-10-12-18(13-11-17)29-25(33)19-8-6-7-9-20(19)26(34)35/h10-16,19-20,27,32H,5-9H2,1-4H3,(H,29,33)(H,30,31)(H,34,35)/b24-21+
• InChIKey: OJRBKDCONHZBEC-DARPEHSRSA-N
• XLogP: 4.01
• TPSA: 137.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 168949443) is 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC/C(Nc1cncc(OC(C)C)n1)=C(\NNC)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is OJRBKDCONHZBEC-DARPEHSRSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-5-21(30-22-14-28-15-23(31-22)36-16(2)3)24(32-27-4)17-10-12-18(13-11-17)29-25(33)19-8-6-7-9-20(19)26(34)35/h10-16,19-20,27,32H,5-9H2,1-4H3,(H,29,33)(H,30,31)(H,34,35)/b24-21+.

What are the key properties of 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 4.01, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-1-(2-methylhydrazinyl)-2-[(6-propan-2-yloxypyrazin-2-yl)amino]but-1-enyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 168949443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).