N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide

C31H28N6O3 — CID 169284295

About N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 169284295) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 169284295
• Molecular Formula: C31H28N6O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)c4cccc(C)n4)cc3)c3c(N)ncnn3c2COC)cc1
• InChI: InChI=1S/C31H28N6O3/c1-18(2)31(39)36-23-14-12-20(13-15-23)26-25(16-40-4)37-28(30(32)33-17-34-37)27(26)21-8-10-22(11-9-21)29(38)24-7-5-6-19(3)35-24/h5-15,17H,1,16H2,2-4H3,(H,36,39)(H2,32,33,34)
• InChIKey: WECMTZKLUJKJTN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.24
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-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide (CID 169284295) is N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)c4cccc(C)n4)cc3)c3c(N)ncnn3c2COC)cc1.

What is the InChIKey of N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is WECMTZKLUJKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-18(2)31(39)36-23-14-12-20(13-15-23)26-25(16-40-4)37-28(30(32)33-17-34-37)27(26)21-8-10-22(11-9-21)29(38)24-7-5-6-19(3)35-24/h5-15,17H,1,16H2,2-4H3,(H,36,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 532.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(methoxymethyl)-5-[4-(6-methylpyridine-2-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 169284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).