N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C27H29FN8O2 — CID 122474482

About N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474482) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474482
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ncc(-c4cccc(F)c4)n3n2)c(OC)cc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C27H29FN8O2/c1-5-26(37)31-20-12-21(24(38-4)13-22(20)35(3)19-9-10-34(2)16-19)32-27-30-15-25-29-14-23(36(25)33-27)17-7-6-8-18(28)11-17/h5-8,11-15,19H,1,9-10,16H2,2-4H3,(H,31,37)(H,32,33)
• InChIKey: DLDNKOFISXNGJK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474482) is N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ncc(-c4cccc(F)c4)n3n2)c(OC)cc1N(C)C1CCN(C)C1.

What is the InChIKey of N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is DLDNKOFISXNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-5-26(37)31-20-12-21(24(38-4)13-22(20)35(3)19-9-10-34(2)16-19)32-27-30-15-25-29-14-23(36(25)33-27)17-7-6-8-18(28)11-17/h5-8,11-15,19H,1,9-10,16H2,2-4H3,(H,31,37)(H,32,33).

What are the key properties of N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 516.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[7-(3-fluorophenyl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).