2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

C₂₆H₂₁N₇ — CID 142395330

About 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 142395330) has the molecular formula C₂₆H₂₁N₇ and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
• PubChem CID: 142395330
• Molecular Formula: C₂₆H₂₁N₇
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.19
• IUPAC Name: 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
• SMILES: C=C/C=C(\C=C)Nc1nccc(-c2cn(Cc3ccccc3C#N)nc2-c2cccnc2)n1
• InChI: InChI=1S/C26H21N7/c1-3-8-22(4-2)30-26-29-14-12-24(31-26)23-18-33(17-21-10-6-5-9-19(21)15-27)32-25(23)20-11-7-13-28-16-20/h3-14,16,18H,1-2,17H2,(H,29,30,31)/b22-8+
• InChIKey: LOZYSNSIYPFXBA-GZIVZEMBSA-N
• XLogP: 4.99
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (CID 142395330) is 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is C=C/C=C(\C=C)Nc1nccc(-c2cn(Cc3ccccc3C#N)nc2-c2cccnc2)n1.

What is the InChIKey of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?

The InChIKey is LOZYSNSIYPFXBA-GZIVZEMBSA-N. The full InChI is InChI=1S/C26H21N7/c1-3-8-22(4-2)30-26-29-14-12-24(31-26)23-18-33(17-21-10-6-5-9-19(21)15-27)32-25(23)20-11-7-13-28-16-20/h3-14,16,18H,1-2,17H2,(H,29,30,31)/b22-8+.

What are the key properties of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?

2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142395330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142395330 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.