2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline

C29H33FN6 — CID 155424911

About 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline

2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline (PubChem CID 155424911) has the molecular formula C29H33FN6 and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline.

Molecular Properties

• Compound Name: 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline
• PubChem CID: 155424911
• Molecular Formula: C29H33FN6
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline
• SMILES: C=C(/C(=C\C)NC(=C)c1cnn2c1NCC=C2)c1cc(Cc2cncc(CC)c2)ccc1NC(C)F
• InChI: InChI=1S/C29H33FN6/c1-6-22-13-24(17-31-16-22)14-23-9-10-28(35-21(5)30)25(15-23)19(3)27(7-2)34-20(4)26-18-33-36-12-8-11-32-29(26)36/h7-10,12-13,15-18,21,32,34-35H,3-4,6,11,14H2,1-2,5H3/b27-7+
• InChIKey: ZIXRQFTUEDUQAC-OAHLVZFQSA-N
• XLogP: 6.23
• TPSA: 66.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline?

The IUPAC name of 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline (CID 155424911) is 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline.

What is the SMILES notation for 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline?

The canonical SMILES for 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline is C=C(/C(=C\C)NC(=C)c1cnn2c1NCC=C2)c1cc(Cc2cncc(CC)c2)ccc1NC(C)F.

What is the InChIKey of 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline?

The InChIKey is ZIXRQFTUEDUQAC-OAHLVZFQSA-N. The full InChI is InChI=1S/C29H33FN6/c1-6-22-13-24(17-31-16-22)14-23-9-10-28(35-21(5)30)25(15-23)19(3)27(7-2)34-20(4)26-18-33-36-12-8-11-32-29(26)36/h7-10,12-13,15-18,21,32,34-35H,3-4,6,11,14H2,1-2,5H3/b27-7+.

What are the key properties of 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline?

2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline has a molecular weight of 484.62 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[1-(4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]penta-1,3-dien-2-yl]-4-[(5-ethyl-3-pyridinyl)methyl]-N-(1-fluoroethyl)aniline is sourced from PubChem (CID 155424911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).