2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C30H33ClN6O2 — CID 11734268

IUPAC2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2=O)cc1
InChIInChI=1S/C30H33ClN6O2/c31-26-25(22-4-2-1-3-5-22)37(17-24(38)34-16-18-6-8-23(9-7-18)27(32)33)29(39)28(35-26)36-30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,19-21H,10-17H2,(H3,32,33)(H,34,38)(H,35,36)
InChIKeyXLIQCRQADHGIPI-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.54
Rot. Bonds8

About 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11734268) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID11734268
Molecular FormulaC30H33ClN6O2
Molecular Weight545.09 g/mol
Exact Mass544.24
IUPAC Name2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2=O)cc1
InChIInChI=1S/C30H33ClN6O2/c31-26-25(22-4-2-1-3-5-22)37(17-24(38)34-16-18-6-8-23(9-7-18)27(32)33)29(39)28(35-26)36-30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,19-21H,10-17H2,(H3,32,33)(H,34,38)(H,35,36)
InChIKeyXLIQCRQADHGIPI-UHFFFAOYSA-N
XLogP4.54
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 20608772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
CID 162332014
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772
CID 158959533
CID 158959533
[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142097172
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid
CID 10230056

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11734268) is 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2=O)cc1.
What is the InChIKey of 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is XLIQCRQADHGIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c31-26-25(22-4-2-1-3-5-22)37(17-24(38)34-16-18-6-8-23(9-7-18)27(32)33)29(39)28(35-26)36-30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,19-21H,10-17H2,(H3,32,33)(H,34,38)(H,35,36).
What are the key properties of 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 545.09 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11734268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).