N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H30FN7O2 — CID 122474787

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122474787) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 122474787
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(F)c4)n3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H30FN7O2/c1-6-26(36)30-21-15-22(25(37-5)16-24(21)34(4)13-12-33(2)3)31-27-29-17-20-10-11-23(35(20)32-27)18-8-7-9-19(28)14-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,36)(H,31,32)
• InChIKey: FLKBUZMHLWVWJG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.41
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 122474787) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(F)c4)n3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is FLKBUZMHLWVWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-6-26(36)30-21-15-22(25(37-5)16-24(21)34(4)13-12-33(2)3)31-27-29-17-20-10-11-23(35(20)32-27)18-8-7-9-19(28)14-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,36)(H,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 503.58 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122474787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).