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

C25H30ClN7O2 — CID 10885544

IUPAC2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-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(CC)CC)c2=O)cc1
InChIInChI=1S/C25H30ClN7O2/c1-3-19(4-2)31-24-25(35)33(21(22(26)32-24)17-6-5-7-18(27)12-17)14-20(34)30-13-15-8-10-16(11-9-15)23(28)29/h5-12,19H,3-4,13-14,27H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyQRGYCGRMSIDXMD-UHFFFAOYSA-N
MW496.02 g/mol
LogP3.35
Rot. Bonds10

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

2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10885544) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID10885544
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-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(CC)CC)c2=O)cc1
InChIInChI=1S/C25H30ClN7O2/c1-3-19(4-2)31-24-25(35)33(21(22(26)32-24)17-6-5-7-18(27)12-17)14-20(34)30-13-15-8-10-16(11-9-15)23(28)29/h5-12,19H,3-4,13-14,27H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyQRGYCGRMSIDXMD-UHFFFAOYSA-N
XLogP3.35
TPSA151.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.35
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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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
N-(4-(amino(imino)methyl)benzyl)-2-(6-(3,5-diaminophenyl)-3-(isopropylamino)-2-oxopyridin-1(2H)-yl)acetamide
CID 10072299
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-methanesulfonamidophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10897344
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-acetamidophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11006311
2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-ylamino)-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11016112
2-{3-[(4-aminobutyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11049137
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(3-hydroxypropyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 11070689
N-{3-[1-({[(4-carbamimidoylphenyl)methyl]carbamoyl}methyl)-3-chloro-6-oxo-5-[(2-phenylethyl)amino]-1,6-dihydropyrazin-2-yl]phenyl}-2,2,2-trifluoroacetamide
CID 11072236
2-{3-[(3-aminopropyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11081135
2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10073864
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(2-methoxyethyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10863632
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-[3-(methylamino)phenyl]-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10864521

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10885544) is 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-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(CC)CC)c2=O)cc1.
What is the InChIKey of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is QRGYCGRMSIDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-3-19(4-2)31-24-25(35)33(21(22(26)32-24)17-6-5-7-18(27)12-17)14-20(34)30-13-15-8-10-16(11-9-15)23(28)29/h5-12,19H,3-4,13-14,27H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32).
What are the key properties of 2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 496.02 g/mol, XLogP of 3.35, 10 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-(pentan-3-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10885544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).