N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C23H22N6O2 — CID 10001836

IUPACN,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(C)n4)c(C)c23)c1
InChIInChI=1S/C23H22N6O2/c1-13-8-9-16(23(31)24-4)10-19(13)28-22-20-15(3)17(11-29(20)26-12-25-22)21(30)18-7-5-6-14(2)27-18/h5-12H,1-4H3,(H,24,31)(H,25,26,28)
InChIKeyYBKNWUBREYVZFU-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.38
Rot. Bonds5

About N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 10001836) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID10001836
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(C)n4)c(C)c23)c1
InChIInChI=1S/C23H22N6O2/c1-13-8-9-16(23(31)24-4)10-19(13)28-22-20-15(3)17(11-29(20)26-12-25-22)21(30)18-7-5-6-14(2)27-18/h5-12H,1-4H3,(H,24,31)(H,25,26,28)
InChIKeyYBKNWUBREYVZFU-UHFFFAOYSA-N
XLogP3.38
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 10001836) is N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.
What is the SMILES notation for N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(C)n4)c(C)c23)c1.
What is the InChIKey of N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is YBKNWUBREYVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-13-8-9-16(23(31)24-4)10-19(13)28-22-20-15(3)17(11-29(20)26-12-25-22)21(30)18-7-5-6-14(2)27-18/h5-12H,1-4H3,(H,24,31)(H,25,26,28).
What are the key properties of N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[[5-methyl-6-(6-methylpyridine-2-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 10001836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).