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

C22H23N7O3 — CID 10002975

IUPAC5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30)
InChIKeyMCTUUCHJENITIK-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.47
Rot. Bonds7

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

5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10002975) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10002975
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30)
InChIKeyMCTUUCHJENITIK-UHFFFAOYSA-N
XLogP3.47
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10002975) is 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C.
What is the InChIKey of 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is MCTUUCHJENITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30).
What are the key properties of 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10002975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).