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

C26H30N8O3 — CID 66836904

IUPAC4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1
InChIInChI=1S/C26H30N8O3/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/h5-8,13-18,27H,1-4,9-12H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyUNQPQLXGYHSVJO-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.92
Rot. Bonds7

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

4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 66836904) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID66836904
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1
InChIInChI=1S/C26H30N8O3/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/h5-8,13-18,27H,1-4,9-12H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyUNQPQLXGYHSVJO-UHFFFAOYSA-N
XLogP2.92
TPSA145.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.92
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 66836904) is 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic 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]cyclohexane-1-carboxylic acid?
The InChIKey is UNQPQLXGYHSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/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/h5-8,13-18,27H,1-4,9-12H2,(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]cyclohexane-1-carboxylic acid?
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 2.92, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66836904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).