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

C26H24N8O3 — CID 66836430

IUPAC4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C26H24N8O3/c35-25(17-1-3-18(4-2-17)26(36)37)31-20-14-21(32-22(15-20)33-23-16-28-7-8-29-23)19-5-6-30-24(13-19)34-11-9-27-10-12-34/h1-8,13-16,27H,9-12H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyRFJUUVMKBNKUPM-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.04
Rot. Bonds7

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

4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 66836430) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID66836430
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIInChI=1S/C26H24N8O3/c35-25(17-1-3-18(4-2-17)26(36)37)31-20-14-21(32-22(15-20)33-23-16-28-7-8-29-23)19-5-6-30-24(13-19)34-11-9-27-10-12-34/h1-8,13-16,27H,9-12H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyRFJUUVMKBNKUPM-UHFFFAOYSA-N
XLogP3.04
TPSA145.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (CID 66836430) is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1.
What is the InChIKey of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is RFJUUVMKBNKUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c35-25(17-1-3-18(4-2-17)26(36)37)31-20-14-21(32-22(15-20)33-23-16-28-7-8-29-23)19-5-6-30-24(13-19)34-11-9-27-10-12-34/h1-8,13-16,27H,9-12H2,(H,36,37)(H2,29,31,32,33,35).
What are the key properties of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 496.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66836430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).