5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C22H28N6O2 — CID 46939848

IUPAC5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCC)c(C)c23)c1
InChIInChI=1S/C22H28N6O2/c1-5-9-23-21(29)16-8-7-14(3)18(11-16)27-20-19-15(4)17(22(30)24-10-6-2)12-28(19)26-13-25-20/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,25,26,27)
InChIKeyCWRGMHQEWQUXJL-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.37
Rot. Bonds8

About 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 46939848) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID46939848
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCC)c(C)c23)c1
InChIInChI=1S/C22H28N6O2/c1-5-9-23-21(29)16-8-7-14(3)18(11-16)27-20-19-15(4)17(22(30)24-10-6-2)12-28(19)26-13-25-20/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,25,26,27)
InChIKeyCWRGMHQEWQUXJL-UHFFFAOYSA-N
XLogP3.37
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 46939848) is 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCC)c(C)c23)c1.
What is the InChIKey of 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is CWRGMHQEWQUXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-5-9-23-21(29)16-8-7-14(3)18(11-16)27-20-19-15(4)17(22(30)24-10-6-2)12-28(19)26-13-25-20/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,25,26,27).
What are the key properties of 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 46939848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).