(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine

C20H26N8O2 — CID 142562032

IUPAC(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine
SMILESC/C=C(C#N)/N=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)c(OC)n1
InChIInChI=1S/C20H26N8O2/c1-3-15(12-21)23-6-7-24-20(22)26-18-5-4-17(19(25-18)29-2)28-10-8-27(9-11-28)16-13-30-14-16/h3-7,16H,8-11,13-14H2,1-2H3,(H2,22,25,26)/b15-3+,23-6+,24-7+
InChIKeyGYBDFFULZIUIFS-UXEAFJGBSA-N
MW410.48 g/mol
LogP1.13
Rot. Bonds6

About (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine

(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine (PubChem CID 142562032) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine.

Molecular Properties

Compound Name(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine
PubChem CID142562032
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine
SMILESC/C=C(C#N)/N=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)c(OC)n1
InChIInChI=1S/C20H26N8O2/c1-3-15(12-21)23-6-7-24-20(22)26-18-5-4-17(19(25-18)29-2)28-10-8-27(9-11-28)16-13-30-14-16/h3-7,16H,8-11,13-14H2,1-2H3,(H2,22,25,26)/b15-3+,23-6+,24-7+
InChIKeyGYBDFFULZIUIFS-UXEAFJGBSA-N
XLogP1.13
TPSA124.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine with MolForge

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Related Compounds

(1E)-1-[(E)-but-2-enylidene]-2-[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]guanidine
CID 142562015
(1E)-1-(3-methylbut-2-enylidene)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine;molecular hydrogen
CID 142561903
2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576450
(1E)-1-[(3E)-5-cyano-3,6-dimethylhepta-3,5-dien-2-ylidene]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
CID 142562064
tert-butyl (3R,4S)-4-[(3E)-2-cyano-2-[[[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-(methylideneamino)methylidene]amino]hexa-3,5-dien-3-yl]oxy-3-fluoropiperidine-1-carboxylate
CID 138576459
5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 121300475
6-ethoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-1-ium-2-amine
CID 142562030
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
CID 138576487
2-[2,2-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
CID 166583965
6-bromo-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 86705413
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 150947593

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine?
The IUPAC name of (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine (CID 142562032) is (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine.
What is the SMILES notation for (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine?
The canonical SMILES for (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine is C/C=C(C#N)/N=C/C=N/C(N)=N/c1ccc(N2CCN(C3COC3)CC2)c(OC)n1.
What is the InChIKey of (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine?
The InChIKey is GYBDFFULZIUIFS-UXEAFJGBSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-3-15(12-21)23-6-7-24-20(22)26-18-5-4-17(19(25-18)29-2)28-10-8-27(9-11-28)16-13-30-14-16/h3-7,16H,8-11,13-14H2,1-2H3,(H2,22,25,26)/b15-3+,23-6+,24-7+.
What are the key properties of (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine?
(1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine has a molecular weight of 410.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[(E)-1-cyanoprop-1-enyl]iminoethylidene]-2-[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]guanidine is sourced from PubChem (CID 142562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).