3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide

C25H26N6O2 — CID 66712274

IUPAC3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
SMILESCC(=O)Nc1cccc(Nc2ncc3ccc(-c4cccc(C(=O)NC(C)(C)C)c4)n3n2)c1
InChIInChI=1S/C25H26N6O2/c1-16(32)27-19-9-6-10-20(14-19)28-24-26-15-21-11-12-22(31(21)30-24)17-7-5-8-18(13-17)23(33)29-25(2,3)4/h5-15H,1-4H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyLDDAZWLYZAWLHS-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.63
Rot. Bonds5

About 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide

3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide (PubChem CID 66712274) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
PubChem CID66712274
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
SMILESCC(=O)Nc1cccc(Nc2ncc3ccc(-c4cccc(C(=O)NC(C)(C)C)c4)n3n2)c1
InChIInChI=1S/C25H26N6O2/c1-16(32)27-19-9-6-10-20(14-19)28-24-26-15-21-11-12-22(31(21)30-24)17-7-5-8-18(13-17)23(33)29-25(2,3)4/h5-15H,1-4H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyLDDAZWLYZAWLHS-UHFFFAOYSA-N
XLogP4.63
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide
CID 66711940
N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 66712508
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 66712403
N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712522
N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712140
3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 66710717
2-(dimethylamino)-N-[3-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]acetamide;2-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzene-1,3-diamine
CID 67447330
4-[[5-(3-acetamidophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-amino-2-methylpropyl)benzamide
CID 44556160
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 66711226

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide?
The IUPAC name of 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide (CID 66712274) is 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide.
What is the SMILES notation for 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide?
The canonical SMILES for 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide is CC(=O)Nc1cccc(Nc2ncc3ccc(-c4cccc(C(=O)NC(C)(C)C)c4)n3n2)c1.
What is the InChIKey of 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide?
The InChIKey is LDDAZWLYZAWLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16(32)27-19-9-6-10-20(14-19)28-24-26-15-21-11-12-22(31(21)30-24)17-7-5-8-18(13-17)23(33)29-25(2,3)4/h5-15H,1-4H3,(H,27,32)(H,28,30)(H,29,33).
What are the key properties of 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide?
3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide is sourced from PubChem (CID 66712274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).