2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H21ClN6O — CID 123718751

IUPAC2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ccccc3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C23H21ClN6O/c1-13(14-6-4-3-5-7-14)29-23(31)17-11-27-22-21(17)30-19(12-28-22)20(25)16-9-8-15(24)10-18(16)26-2/h3-13,25-26H,1-2H3,(H,27,28)(H,29,31)/b25-20-
InChIKeyAMPWGSLFIQXCFV-QQTULTPQSA-N
MW432.92 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123718751) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123718751
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ccccc3)c2n1)c1ccc(Cl)cc1NC
InChIInChI=1S/C23H21ClN6O/c1-13(14-6-4-3-5-7-14)29-23(31)17-11-27-22-21(17)30-19(12-28-22)20(25)16-9-8-15(24)10-18(16)26-2/h3-13,25-26H,1-2H3,(H,27,28)(H,29,31)/b25-20-
InChIKeyAMPWGSLFIQXCFV-QQTULTPQSA-N
XLogP4.56
TPSA106.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123826083
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126606094
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605789
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 144540264
2-[4-chloro-2-(2,3-dihydroxypropylamino)benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605809
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(thiolan-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605828
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-[3-(methylsulfanylamino)cyclopentyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605696
N-[(1R)-1-(4,5-dihydro-1,3-oxazol-2-yl)ethyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605596
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126606184
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
2-[C-[4-chloro-2-(methylamino)phenyl]-N-methylcarbonimidoyl]-N-[1-(1,3-oxazol-2-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605884

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123718751) is 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ccccc3)c2n1)c1ccc(Cl)cc1NC.
What is the InChIKey of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AMPWGSLFIQXCFV-QQTULTPQSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-13(14-6-4-3-5-7-14)29-23(31)17-11-27-22-21(17)30-19(12-28-22)20(25)16-9-8-15(24)10-18(16)26-2/h3-13,25-26H,1-2H3,(H,27,28)(H,29,31)/b25-20-.
What are the key properties of 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-N-(1-phenylethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).