N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

C27H27N7O2 — CID 11762589

IUPACN-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1
InChIInChI=1S/C27H27N7O2/c28-25(29)22-12-11-20(15-31-22)16-32-24(35)18-34-23(21-9-5-2-6-10-21)17-33-26(27(34)36)30-14-13-19-7-3-1-4-8-19/h1-12,15,17H,13-14,16,18H2,(H3,28,29)(H,30,33)(H,32,35)
InChIKeyXTHGCQVGQZUAPA-UHFFFAOYSA-N
MW481.56 g/mol
LogP2.56
Rot. Bonds10

About N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 11762589) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID11762589
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1
InChIInChI=1S/C27H27N7O2/c28-25(29)22-12-11-20(15-31-22)16-32-24(35)18-34-23(21-9-5-2-6-10-21)17-33-26(27(34)36)30-14-13-19-7-3-1-4-8-19/h1-12,15,17H,13-14,16,18H2,(H3,28,29)(H,30,33)(H,32,35)
InChIKeyXTHGCQVGQZUAPA-UHFFFAOYSA-N
XLogP2.56
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 11762589) is N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1.
What is the InChIKey of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is XTHGCQVGQZUAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c28-25(29)22-12-11-20(15-31-22)16-32-24(35)18-34-23(21-9-5-2-6-10-21)17-33-26(27(34)36)30-14-13-19-7-3-1-4-8-19/h1-12,15,17H,13-14,16,18H2,(H3,28,29)(H,30,33)(H,32,35).
What are the key properties of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 11762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).