3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

C23H28N6O — CID 68845937

IUPAC3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CNCCc3ccccc3N(C)C)c2)cnc1N
InChIInChI=1S/C23H28N6O/c1-25-23(30)21-22(24)27-15-19(28-21)18-9-6-7-16(13-18)14-26-12-11-17-8-4-5-10-20(17)29(2)3/h4-10,13,15,26H,11-12,14H2,1-3H3,(H2,24,27)(H,25,30)
InChIKeyMADARECVNQPMBA-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.48
Rot. Bonds8

About 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (PubChem CID 68845937) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
PubChem CID68845937
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CNCCc3ccccc3N(C)C)c2)cnc1N
InChIInChI=1S/C23H28N6O/c1-25-23(30)21-22(24)27-15-19(28-21)18-9-6-7-16(13-18)14-26-12-11-17-8-4-5-10-20(17)29(2)3/h4-10,13,15,26H,11-12,14H2,1-3H3,(H2,24,27)(H,25,30)
InChIKeyMADARECVNQPMBA-UHFFFAOYSA-N
XLogP2.48
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (CID 68845937) is 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1nc(-c2cccc(CNCCc3ccccc3N(C)C)c2)cnc1N.
What is the InChIKey of 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is MADARECVNQPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-25-23(30)21-22(24)27-15-19(28-21)18-9-6-7-16(13-18)14-26-12-11-17-8-4-5-10-20(17)29(2)3/h4-10,13,15,26H,11-12,14H2,1-3H3,(H2,24,27)(H,25,30).
What are the key properties of 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[2-[2-(dimethylamino)phenyl]ethylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 68845937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).