3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid

C30H36N6O5S — CID 53327176

IUPAC3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCOCCCNCCCc1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H28N6O2.C7H8O3S/c1-31-14-4-13-25-11-2-5-17-7-9-18(10-8-17)20-16-27-22(24)21(29-20)23(30)28-19-6-3-12-26-15-19;1-6-2-4-7(5-3-6)11(8,9)10/h3,6-10,12,15-16,25H,2,4-5,11,13-14H2,1H3,(H2,24,27)(H,28,30);2-5H,1H3,(H,8,9,10)
InChIKeyLEGFUMPJHBPONX-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.17
Rot. Bonds12

About 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid

3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 53327176) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid
PubChem CID53327176
Molecular FormulaC30H36N6O5S
Molecular Weight592.72 g/mol
Exact Mass592.25
IUPAC Name3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCOCCCNCCCc1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H28N6O2.C7H8O3S/c1-31-14-4-13-25-11-2-5-17-7-9-18(10-8-17)20-16-27-22(24)21(29-20)23(30)28-19-6-3-12-26-15-19;1-6-2-4-7(5-3-6)11(8,9)10/h3,6-10,12,15-16,25H,2,4-5,11,13-14H2,1H3,(H2,24,27)(H,28,30);2-5H,1H3,(H,8,9,10)
InChIKeyLEGFUMPJHBPONX-UHFFFAOYSA-N
XLogP4.17
TPSA169.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid (CID 53327176) is 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid is COCCCNCCCc1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is LEGFUMPJHBPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C7H8O3S/c1-31-14-4-13-25-11-2-5-17-7-9-18(10-8-17)20-16-27-22(24)21(29-20)23(30)28-19-6-3-12-26-15-19;1-6-2-4-7(5-3-6)11(8,9)10/h3,6-10,12,15-16,25H,2,4-5,11,13-14H2,1H3,(H2,24,27)(H,28,30);2-5H,1H3,(H,8,9,10).
What are the key properties of 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid?
3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 592.72 g/mol, XLogP of 4.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 53327176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).