N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide

C25H27N7O — CID 175008360

IUPACN-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc(N3CCCCC3)c3cccn3n2)cc1
InChIInChI=1S/C25H27N7O/c26-20-7-2-3-8-21(20)28-24(33)19-12-10-18(11-13-19)17-27-25-29-23(31-14-4-1-5-15-31)22-9-6-16-32(22)30-25/h2-3,6-13,16H,1,4-5,14-15,17,26H2,(H,27,30)(H,28,33)
InChIKeyIFEBBNCVLZXURN-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.17
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide (PubChem CID 175008360) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide
PubChem CID175008360
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC NameN-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc(N3CCCCC3)c3cccn3n2)cc1
InChIInChI=1S/C25H27N7O/c26-20-7-2-3-8-21(20)28-24(33)19-12-10-18(11-13-19)17-27-25-29-23(31-14-4-1-5-15-31)22-9-6-16-32(22)30-25/h2-3,6-13,16H,1,4-5,14-15,17,26H2,(H,27,30)(H,28,33)
InChIKeyIFEBBNCVLZXURN-UHFFFAOYSA-N
XLogP4.17
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 22478847
N-(2-aminophenyl)-4-[[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]methyl]benzamide
CID 58930542
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
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CID 59341274
N-[2-(azepan-1-yl)phenyl]-4-ethylbenzamide
CID 18267161
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
4-amino-N-(2-piperidin-1-ylphenyl)benzamide
CID 119828017
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
sodium;N-(2-aminophenyl)-4-pyrrolidin-1-ylbenzamide;4H-pyridin-4-ide
CID 145473548
N-(2-aminophenyl)-4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 22478674

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide (CID 175008360) is N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc(N3CCCCC3)c3cccn3n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide?
The InChIKey is IFEBBNCVLZXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c26-20-7-2-3-8-21(20)28-24(33)19-12-10-18(11-13-19)17-27-25-29-23(31-14-4-1-5-15-31)22-9-6-16-32(22)30-25/h2-3,6-13,16H,1,4-5,14-15,17,26H2,(H,27,30)(H,28,33).
What are the key properties of N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide has a molecular weight of 441.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 175008360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).