N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

C27H27FN6O3 — CID 122475152

About N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475152) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• PubChem CID: 122475152
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncn3ccc(-c4cccc(F)c4)c3n2)c(OC)cc1OC1CCN(C)C1
• InChI: InChI=1S/C27H27FN6O3/c1-4-25(35)30-22-13-21(23(36-3)14-24(22)37-19-8-10-33(2)15-19)31-27-29-16-34-11-9-20(26(34)32-27)17-6-5-7-18(28)12-17/h4-7,9,11-14,16,19H,1,8,10,15H2,2-3H3,(H,30,35)(H,31,32)
• InChIKey: PCAIXBSZOBWDLP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475152) is N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncn3ccc(-c4cccc(F)c4)c3n2)c(OC)cc1OC1CCN(C)C1.

What is the InChIKey of N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The InChIKey is PCAIXBSZOBWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-4-25(35)30-22-13-21(23(36-3)14-24(22)37-19-8-10-33(2)15-19)31-27-29-16-34-11-9-20(26(34)32-27)17-6-5-7-18(28)12-17/h4-7,9,11-14,16,19H,1,8,10,15H2,2-3H3,(H,30,35)(H,31,32).

What are the key properties of N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 502.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).