4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid

C27H26N8O2 — CID 67149952

IUPAC4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid
SMILESC=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H26N8O2/c1-18(19-2-4-20(5-3-19)27(36)37)32-22-15-23(33-24(16-22)34-25-17-29-8-9-30-25)21-6-7-31-26(14-21)35-12-10-28-11-13-35/h2-9,14-17,28H,1,10-13H2,(H,36,37)(H2,30,32,33,34)
InChIKeyLSQYRJYHWKNOOD-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.87
Rot. Bonds8

About 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid

4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid (PubChem CID 67149952) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid
PubChem CID67149952
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid
SMILESC=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H26N8O2/c1-18(19-2-4-20(5-3-19)27(36)37)32-22-15-23(33-24(16-22)34-25-17-29-8-9-30-25)21-6-7-31-26(14-21)35-12-10-28-11-13-35/h2-9,14-17,28H,1,10-13H2,(H,36,37)(H2,30,32,33,34)
InChIKeyLSQYRJYHWKNOOD-UHFFFAOYSA-N
XLogP3.87
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid (CID 67149952) is 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid is C=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid?
The InChIKey is LSQYRJYHWKNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-18(19-2-4-20(5-3-19)27(36)37)32-22-15-23(33-24(16-22)34-25-17-29-8-9-30-25)21-6-7-31-26(14-21)35-12-10-28-11-13-35/h2-9,14-17,28H,1,10-13H2,(H,36,37)(H2,30,32,33,34).
What are the key properties of 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid?
4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid has a molecular weight of 494.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]ethenyl]benzoic acid is sourced from PubChem (CID 67149952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).