(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide

C28H24N6O — CID 59924894

About (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide

(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 59924894) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
• PubChem CID: 59924894
• Molecular Formula: C28H24N6O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.20
• IUPAC Name: (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
• SMILES: C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)/C=C/c4ccccc4)ccc32)n1)c1ccccc1
• InChI: InChI=1S/C28H24N6O/c1-20(22-10-6-3-7-11-22)31-28-29-17-16-26(33-28)34-19-30-24-18-23(13-14-25(24)34)32-27(35)15-12-21-8-4-2-5-9-21/h2-20H,1H3,(H,32,35)(H,29,31,33)/b15-12+/t20-/m0/s1
• InChIKey: HXHCASOTLPRPAJ-IURSYISVSA-N
• XLogP: 5.64
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide (CID 59924894) is (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide is C[C@H](Nc1nccc(-n2cnc3cc(NC(=O)/C=C/c4ccccc4)ccc32)n1)c1ccccc1.

What is the InChIKey of (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?

The InChIKey is HXHCASOTLPRPAJ-IURSYISVSA-N. The full InChI is InChI=1S/C28H24N6O/c1-20(22-10-6-3-7-11-22)31-28-29-17-16-26(33-28)34-19-30-24-18-23(13-14-25(24)34)32-27(35)15-12-21-8-4-2-5-9-21/h2-20H,1H3,(H,32,35)(H,29,31,33)/b15-12+/t20-/m0/s1.

What are the key properties of (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?

(E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 59924894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).