2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C23H26ClN7O2 — CID 11016112

IUPAC2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H26ClN7O2/c1-13(2)29-22-23(33)31(19(20(24)30-22)16-4-3-5-17(25)10-16)12-18(32)28-11-14-6-8-15(9-7-14)21(26)27/h3-10,13H,11-12,25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyNKXRKUXJGXWCQC-UHFFFAOYSA-N
MW467.96 g/mol
LogP2.57
Rot. Bonds8

About 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11016112) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11016112
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H26ClN7O2/c1-13(2)29-22-23(33)31(19(20(24)30-22)16-4-3-5-17(25)10-16)12-18(32)28-11-14-6-8-15(9-7-14)21(26)27/h3-10,13H,11-12,25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyNKXRKUXJGXWCQC-UHFFFAOYSA-N
XLogP2.57
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11016112) is 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is NKXRKUXJGXWCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-13(2)29-22-23(33)31(19(20(24)30-22)16-4-3-5-17(25)10-16)12-18(32)28-11-14-6-8-15(9-7-14)21(26)27/h3-10,13H,11-12,25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 467.96 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11016112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).