5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

C25H23N9O3 — CID 66836548

IUPAC5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1
InChIInChI=1S/C25H23N9O3/c35-24(17-9-18(25(36)37)14-28-13-17)31-19-11-20(32-21(12-19)33-22-15-27-3-4-29-22)16-1-2-30-23(10-16)34-7-5-26-6-8-34/h1-4,9-15,26H,5-8H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyUBXSXHNVHWEVOD-UHFFFAOYSA-N
MW497.52 g/mol
LogP2.43
Rot. Bonds7

About 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 66836548) has the molecular formula C25H23N9O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID66836548
Molecular FormulaC25H23N9O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1
InChIInChI=1S/C25H23N9O3/c35-24(17-9-18(25(36)37)14-28-13-17)31-19-11-20(32-21(12-19)33-22-15-27-3-4-29-22)16-1-2-30-23(10-16)34-7-5-26-6-8-34/h1-4,9-15,26H,5-8H2,(H,36,37)(H2,29,31,32,33,35)
InChIKeyUBXSXHNVHWEVOD-UHFFFAOYSA-N
XLogP2.43
TPSA158.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (CID 66836548) is 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1.
What is the InChIKey of 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is UBXSXHNVHWEVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3/c35-24(17-9-18(25(36)37)14-28-13-17)31-19-11-20(32-21(12-19)33-22-15-27-3-4-29-22)16-1-2-30-23(10-16)34-7-5-26-6-8-34/h1-4,9-15,26H,5-8H2,(H,36,37)(H2,29,31,32,33,35).
What are the key properties of 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66836548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).