1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid

C23H21N7O2 — CID 56948016

IUPAC1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1cc(-c2nc(Nc3cnccn3)cc3ccccc23)ccn1
InChIInChI=1S/C23H21N7O2/c31-23(32)18-13-25-9-10-30(18)21-12-16(5-6-27-21)22-17-4-2-1-3-15(17)11-19(29-22)28-20-14-24-7-8-26-20/h1-8,11-12,14,18,25H,9-10,13H2,(H,31,32)(H,26,28,29)
InChIKeyHYZSLEXWMATLDT-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid

1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 56948016) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid
PubChem CID56948016
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1cc(-c2nc(Nc3cnccn3)cc3ccccc23)ccn1
InChIInChI=1S/C23H21N7O2/c31-23(32)18-13-25-9-10-30(18)21-12-16(5-6-27-21)22-17-4-2-1-3-15(17)11-19(29-22)28-20-14-24-7-8-26-20/h1-8,11-12,14,18,25H,9-10,13H2,(H,31,32)(H,26,28,29)
InChIKeyHYZSLEXWMATLDT-UHFFFAOYSA-N
XLogP2.69
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

1-(2-piperazin-1-yl-4-pyridinyl)-N-pyrazin-2-ylisoquinolin-3-amine
CID 56947892
1-(2-fluoro-4-pyridinyl)-N-pyrazin-2-ylisoquinolin-3-amine
CID 66836926
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 66836904
(2R)-1-(4-cyano-2-pyridinyl)piperazine-2-carboxylic acid
CID 97055411
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509
4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836565
2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
1-(3-hydroxy-2-pyridinyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646293
4-[[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]methyl]phenol
CID 66836509
1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid
CID 71646320
4-[4-[4-(aminomethyl)-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836546

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid (CID 56948016) is 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1c1cc(-c2nc(Nc3cnccn3)cc3ccccc23)ccn1.
What is the InChIKey of 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The InChIKey is HYZSLEXWMATLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c31-23(32)18-13-25-9-10-30(18)21-12-16(5-6-27-21)22-17-4-2-1-3-15(17)11-19(29-22)28-20-14-24-7-8-26-20/h1-8,11-12,14,18,25H,9-10,13H2,(H,31,32)(H,26,28,29).
What are the key properties of 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 427.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(pyrazin-2-ylamino)isoquinolin-1-yl]-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56948016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).