3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile

C25H28N8O — CID 170794320

IUPAC3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4cccc(C#N)c4)CC3)c(-c3cnn(C)c3)nc2C1
InChIInChI=1S/C25H28N8O/c1-18(34)33-7-6-22-23(17-33)28-24(21-14-27-30(2)16-21)25(29-22)32-10-8-31(9-11-32)15-20-5-3-4-19(12-20)13-26/h3-5,12,14,16H,6-11,15,17H2,1-2H3
InChIKeyIDQVBQKMWAHLDX-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.98
Rot. Bonds4

About 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile

3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 170794320) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile
PubChem CID170794320
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4cccc(C#N)c4)CC3)c(-c3cnn(C)c3)nc2C1
InChIInChI=1S/C25H28N8O/c1-18(34)33-7-6-22-23(17-33)28-24(21-14-27-30(2)16-21)25(29-22)32-10-8-31(9-11-32)15-20-5-3-4-19(12-20)13-26/h3-5,12,14,16H,6-11,15,17H2,1-2H3
InChIKeyIDQVBQKMWAHLDX-UHFFFAOYSA-N
XLogP1.98
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 170793978
1-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 170793677
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 162127179
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
N-[1-[(3-cyanophenyl)methyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 172933813
1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549839
3-cyano-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275220
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile (CID 170794320) is 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile is CC(=O)N1CCc2nc(N3CCN(Cc4cccc(C#N)c4)CC3)c(-c3cnn(C)c3)nc2C1.
What is the InChIKey of 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is IDQVBQKMWAHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-18(34)33-7-6-22-23(17-33)28-24(21-14-27-30(2)16-21)25(29-22)32-10-8-31(9-11-32)15-20-5-3-4-19(12-20)13-26/h3-5,12,14,16H,6-11,15,17H2,1-2H3.
What are the key properties of 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-acetyl-3-(1-methylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 170794320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).