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

C22H23N7O2S — CID 46938508

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

N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 46938508) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 46938508
• Molecular Formula: C22H23N7O2S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncc(C)s4)ccc3C)c2c1C
• InChI: InChI=1S/C22H23N7O2S/c1-5-23-21(31)16-10-29-18(14(16)4)19(25-11-26-29)27-17-8-15(7-6-12(17)2)20(30)28-22-24-9-13(3)32-22/h6-11H,5H2,1-4H3,(H,23,31)(H,24,28,30)(H,25,26,27)
• InChIKey: OMHJGTNHFKDJLB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.86
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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 46938508) is N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncc(C)s4)ccc3C)c2c1C.

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

The InChIKey is OMHJGTNHFKDJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-5-23-21(31)16-10-29-18(14(16)4)19(25-11-26-29)27-17-8-15(7-6-12(17)2)20(30)28-22-24-9-13(3)32-22/h6-11H,5H2,1-4H3,(H,23,31)(H,24,28,30)(H,25,26,27).

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

N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.86, 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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 46938508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).