2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

C19H23F2N7O2 — CID 131970144

About 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 131970144) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 131970144
• Molecular Formula: C19H23F2N7O2
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.19
• IUPAC Name: 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
• SMILES: C=C/C(F)=C(/CNc1ccnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)n1)C(=C)F
• InChI: InChI=1S/C19H23F2N7O2/c1-4-16(21)15(13(3)20)8-23-17-5-6-22-19(27-17)26-14-7-24-28(9-14)10-18(30)25-12(2)11-29/h4-7,9,12,29H,1,3,8,10-11H2,2H3,(H,25,30)(H2,22,23,26,27)/b16-15+/t12-/m1/s1
• InChIKey: BQFHMWVYJFRENM-IUDBQGPFSA-N
• XLogP: 2.22
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?

The IUPAC name of 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 131970144) is 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?

The canonical SMILES for 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is C=C/C(F)=C(/CNc1ccnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)n1)C(=C)F.

What is the InChIKey of 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?

The InChIKey is BQFHMWVYJFRENM-IUDBQGPFSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c1-4-16(21)15(13(3)20)8-23-17-5-6-22-19(27-17)26-14-7-24-28(9-14)10-18(30)25-12(2)11-29/h4-7,9,12,29H,1,3,8,10-11H2,2H3,(H,25,30)(H2,22,23,26,27)/b16-15+/t12-/m1/s1.

What are the key properties of 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?

2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 131970144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).