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

C25H22N6O3 — CID 121314669

IUPACmethyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(NC(C)=O)c3)ccn2)cc1
InChIInChI=1S/C25H22N6O3/c1-17(32)30-22-13-20(7-9-27-22)21-8-10-28-23(14-21)31(24-15-26-11-12-29-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,27,30,32)
InChIKeyOXLXAFJELBQHDP-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.02
Rot. Bonds7

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

methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate (PubChem CID 121314669) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
PubChem CID121314669
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Namemethyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(NC(C)=O)c3)ccn2)cc1
InChIInChI=1S/C25H22N6O3/c1-17(32)30-22-13-20(7-9-27-22)21-8-10-28-23(14-21)31(24-15-26-11-12-29-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,27,30,32)
InChIKeyOXLXAFJELBQHDP-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate (CID 121314669) is methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate is COC(=O)c1ccc(CN(c2cnccn2)c2cc(-c3ccnc(NC(C)=O)c3)ccn2)cc1.
What is the InChIKey of methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
The InChIKey is OXLXAFJELBQHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-17(32)30-22-13-20(7-9-27-22)21-8-10-28-23(14-21)31(24-15-26-11-12-29-24)16-18-3-5-19(6-4-18)25(33)34-2/h3-15H,16H2,1-2H3,(H,27,30,32).
What are the key properties of methyl 4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate?
methyl 4-[[[4-(2-acetamido-4-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-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate is sourced from PubChem (CID 121314669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).