methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate

C25H22N6O3 — CID 121314668

IUPACmethyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccc(NC(C)=O)nc3)ccn2)cc1
InChIInChI=1S/C25H22N6O3/c1-17(32)30-22-8-7-21(14-29-22)20-9-10-27-23(13-20)31(24-15-26-11-12-28-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,29,30,32)
InChIKeyJHTFHXMPRXSODX-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.02
Rot. Bonds7

About methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate

methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate (PubChem CID 121314668) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
PubChem CID121314668
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Namemethyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccc(NC(C)=O)nc3)ccn2)cc1
InChIInChI=1S/C25H22N6O3/c1-17(32)30-22-8-7-21(14-29-22)20-9-10-27-23(13-20)31(24-15-26-11-12-28-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,29,30,32)
InChIKeyJHTFHXMPRXSODX-UHFFFAOYSA-N
XLogP4.02
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate
CID 121314594
4-[[[4-(furan-3-yl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-methylbenzamide
CID 161274443
CID 159724011
CID 159724011
3-fluoro-N-hydroxy-4-[[[4-[6-(methanesulfinamido)-3-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzamide
CID 145071771
N-(5-pyridin-4-yl-2-pyridinyl)acetamide
CID 102057434
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 58447723
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
N-[5-[3-methyl-4-(methylaminomethyl)phenyl]-2-pyridinyl]acetamide
CID 154786137
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-[[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoate
CID 56915722
methyl 2-[[6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-4-carboxylate
CID 118712299
methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
CID 133313787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate (CID 121314668) is methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate is COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccc(NC(C)=O)nc3)ccn2)cc1.
What is the InChIKey of methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The InChIKey is JHTFHXMPRXSODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-17(32)30-22-8-7-21(14-29-22)20-9-10-27-23(13-20)31(24-15-26-11-12-28-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,29,30,32).
What are the key properties of methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(6-acetamido-3-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate is sourced from PubChem (CID 121314668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).