N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C21H21N7O3 — CID 10319912

About N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10319912) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 10319912
• Molecular Formula: C21H21N7O3
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.17
• IUPAC Name: N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
• InChI: InChI=1S/C21H21N7O3/c1-4-22-21(30)15-10-28-18(13(15)3)19(23-11-24-28)25-16-9-14(6-5-12(16)2)20(29)26-17-7-8-31-27-17/h5-11H,4H2,1-3H3,(H,22,30)(H,23,24,25)(H,26,27,29)
• InChIKey: BFRAWBHWHWZWLT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 126.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10319912) is N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C.

What is the InChIKey of N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is BFRAWBHWHWZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-4-22-21(30)15-10-28-18(13(15)3)19(23-11-24-28)25-16-9-14(6-5-12(16)2)20(29)26-17-7-8-31-27-17/h5-11H,4H2,1-3H3,(H,22,30)(H,23,24,25)(H,26,27,29).

What are the key properties of N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10319912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).