2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C24H26ClN7O2 — CID 10073864

IUPAC2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyQTEZLPKXQWGAMA-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.71
Rot. Bonds8

About 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10073864) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10073864
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyQTEZLPKXQWGAMA-UHFFFAOYSA-N
XLogP2.71
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.71
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-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10073864) is 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is QTEZLPKXQWGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 479.97 g/mol, XLogP of 2.71, 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-5-(cyclobutylamino)-6-oxopyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10073864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).