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

C24H23N5O2 — CID 56663285

IUPACN,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4C)c(C)c23)c1
InChIInChI=1S/C24H23N5O2/c1-14-7-5-6-8-18(14)22(30)19-12-29-21(16(19)3)23(26-13-27-29)28-20-11-17(24(31)25-4)10-9-15(20)2/h5-13H,1-4H3,(H,25,31)(H,26,27,28)
InChIKeySHPSZWSQPAVFFO-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.99
Rot. Bonds5

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

N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 56663285) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID56663285
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4C)c(C)c23)c1
InChIInChI=1S/C24H23N5O2/c1-14-7-5-6-8-18(14)22(30)19-12-29-21(16(19)3)23(26-13-27-29)28-20-11-17(24(31)25-4)10-9-15(20)2/h5-13H,1-4H3,(H,25,31)(H,26,27,28)
InChIKeySHPSZWSQPAVFFO-UHFFFAOYSA-N
XLogP3.99
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 56663285) is N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)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-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4C)c(C)c23)c1.
What is the InChIKey of N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is SHPSZWSQPAVFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-14-7-5-6-8-18(14)22(30)19-12-29-21(16(19)3)23(26-13-27-29)28-20-11-17(24(31)25-4)10-9-15(20)2/h5-13H,1-4H3,(H,25,31)(H,26,27,28).
What are the key properties of N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 413.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[[5-methyl-6-(2-methylbenzoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 56663285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).