1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid

C28H33N7O4 — CID 168991514

About 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid

1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid (PubChem CID 168991514) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid.

Molecular Properties

• Compound Name: 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid
• PubChem CID: 168991514
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid
• SMILES: C=N/C(C)=C\C=C(/C)Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(OCC)cc2C)n1.O=CO
• InChI: InChI=1S/C27H31N7O2.CH2O2/c1-7-36-26-14-19(4)34(32-26)27-22(20(5)35)11-13-25(31-27)33-16-29-23-15-21(10-12-24(23)33)30-18(3)9-8-17(2)28-6;2-1-3/h8-16,20,30,35H,6-7H2,1-5H3;1H,(H,2,3)/b17-8-,18-9+
• InChIKey: MZZVVKOJTOIISD-HHYHPCPOSA-N
• XLogP: 4.99
• TPSA: 139.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid?

The IUPAC name of 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid (CID 168991514) is 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid.

What is the SMILES notation for 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid?

The canonical SMILES for 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid is C=N/C(C)=C\C=C(/C)Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(OCC)cc2C)n1.O=CO.

What is the InChIKey of 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid?

The InChIKey is MZZVVKOJTOIISD-HHYHPCPOSA-N. The full InChI is InChI=1S/C27H31N7O2.CH2O2/c1-7-36-26-14-19(4)34(32-26)27-22(20(5)35)11-13-25(31-27)33-16-29-23-15-21(10-12-24(23)33)30-18(3)9-8-17(2)28-6;2-1-3/h8-16,20,30,35H,6-7H2,1-5H3;1H,(H,2,3)/b17-8-,18-9+;.

What are the key properties of 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid?

1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid has a molecular weight of 531.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid is sourced from PubChem (CID 168991514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).