5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

C45H43N17O2 — CID 123140350

IUPAC5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4ncnn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4cnc(N5CCCCC5)nc4)c4ncnn34)ccc21
InChIInChI=1S/C23H22N8O.C22H21N9O/c32-23-18-6-4-15(10-16(18)11-26-23)19-13-25-21(22-27-14-28-31(19)22)29-17-5-7-20(24-12-17)30-8-2-1-3-9-30;32-21-17-5-4-14(8-15(17)9-24-21)18-12-23-19(20-27-13-28-31(18)20)29-16-10-25-22(26-11-16)30-6-2-1-3-7-30/h4-7,10,12-14H,1-3,8-9,11H2,(H,25,29)(H,26,32);4-5,8,10-13H,1-3,6-7,9H2,(H,23,29)(H,24,32)
InChIKeyGVDIPLAILKZQGE-UHFFFAOYSA-N
MW853.96 g/mol
LogP5.72
Rot. Bonds8

About 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 123140350) has the molecular formula C45H43N17O2 and a molecular weight of 853.96 g/mol. Its IUPAC name is 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID123140350
Molecular FormulaC45H43N17O2
Molecular Weight853.96 g/mol
Exact Mass853.38
IUPAC Name5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4ncnn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4cnc(N5CCCCC5)nc4)c4ncnn34)ccc21
InChIInChI=1S/C23H22N8O.C22H21N9O/c32-23-18-6-4-15(10-16(18)11-26-23)19-13-25-21(22-27-14-28-31(19)22)29-17-5-7-20(24-12-17)30-8-2-1-3-9-30;32-21-17-5-4-14(8-15(17)9-24-21)18-12-23-19(20-27-13-28-31(18)20)29-16-10-25-22(26-11-16)30-6-2-1-3-7-30/h4-7,10,12-14H,1-3,8-9,11H2,(H,25,29)(H,26,32);4-5,8,10-13H,1-3,6-7,9H2,(H,23,29)(H,24,32)
InChIKeyGVDIPLAILKZQGE-UHFFFAOYSA-N
XLogP5.72
TPSA213.57 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.96
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

Jqez5
CID 121322599
PROTAC IRAK3 degrade-1
CID 162366970
TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410950
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599246
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
N-(3-(3-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880226
N-(3-(2-(2-(3-(2-oxopyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883721
5-(8-(4-Morpholinophenylamino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl)isoindolin-1-one
CID 57345529
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 68295073

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (CID 123140350) is 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4ncnn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4cnc(N5CCCCC5)nc4)c4ncnn34)ccc21.
What is the InChIKey of 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is GVDIPLAILKZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O.C22H21N9O/c32-23-18-6-4-15(10-16(18)11-26-23)19-13-25-21(22-27-14-28-31(19)22)29-17-5-7-20(24-12-17)30-8-2-1-3-9-30;32-21-17-5-4-14(8-15(17)9-24-21)18-12-23-19(20-27-13-28-31(18)20)29-16-10-25-22(26-11-16)30-6-2-1-3-7-30/h4-7,10,12-14H,1-3,8-9,11H2,(H,25,29)(H,26,32);4-5,8,10-13H,1-3,6-7,9H2,(H,23,29)(H,24,32).
What are the key properties of 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 853.96 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(2-piperidin-1-ylpyrimidin-5-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123140350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).