3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile

C23H30N8 — CID 146645303

IUPAC3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile
SMILESCCC1CN(c2cccc3ncc(Nc4cc(C)[nH]n4)nc23)CC(CC)N1CCC#N
InChIInChI=1S/C23H30N8/c1-4-17-14-30(15-18(5-2)31(17)11-7-10-24)20-9-6-8-19-23(20)27-22(13-25-19)26-21-12-16(3)28-29-21/h6,8-9,12-13,17-18H,4-5,7,11,14-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyXTIGKKUNZGOORJ-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.00
Rot. Bonds7

About 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile

3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile (PubChem CID 146645303) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile
PubChem CID146645303
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile
SMILESCCC1CN(c2cccc3ncc(Nc4cc(C)[nH]n4)nc23)CC(CC)N1CCC#N
InChIInChI=1S/C23H30N8/c1-4-17-14-30(15-18(5-2)31(17)11-7-10-24)20-9-6-8-19-23(20)27-22(13-25-19)26-21-12-16(3)28-29-21/h6,8-9,12-13,17-18H,4-5,7,11,14-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyXTIGKKUNZGOORJ-UHFFFAOYSA-N
XLogP4.00
TPSA96.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S,5R)-3-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-b]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 158669112
3-[2,6-diethyl-4-[[3-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645979
3-[2,6-diethyl-4-[methyl-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645809
3-[2,6-diethyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 146645967
3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 166773948
3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 146645723
3-[(5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341953
3-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645966
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458
3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646404
3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645076
3-[(5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773924

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile (CID 146645303) is 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile is CCC1CN(c2cccc3ncc(Nc4cc(C)[nH]n4)nc23)CC(CC)N1CCC#N.
What is the InChIKey of 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile?
The InChIKey is XTIGKKUNZGOORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-4-17-14-30(15-18(5-2)31(17)11-7-10-24)20-9-6-8-19-23(20)27-22(13-25-19)26-21-12-16(3)28-29-21/h6,8-9,12-13,17-18H,4-5,7,11,14-15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile?
3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile has a molecular weight of 418.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diethyl-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]quinoxalin-5-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 146645303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).