tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate

C22H27ClN6O2 — CID 164921041

IUPACtert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=C\N)c1cc(Cl)n2c(C#N)cnc2c1
InChIInChI=1S/C22H27ClN6O2/c1-14(27-16-5-7-28(8-6-16)21(30)31-22(2,3)4)18(12-25)15-9-19(23)29-17(11-24)13-26-20(29)10-15/h9-10,12-13,16H,5-8,25H2,1-4H3/b18-12+,27-14+
InChIKeyVSTJQWWIZJOCGO-GJYSMWALSA-N
MW442.95 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate (PubChem CID 164921041) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
PubChem CID164921041
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Nametert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
SMILESCC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=C\N)c1cc(Cl)n2c(C#N)cnc2c1
InChIInChI=1S/C22H27ClN6O2/c1-14(27-16-5-7-28(8-6-16)21(30)31-22(2,3)4)18(12-25)15-9-19(23)29-17(11-24)13-26-20(29)10-15/h9-10,12-13,16H,5-8,25H2,1-4H3/b18-12+,27-14+
InChIKeyVSTJQWWIZJOCGO-GJYSMWALSA-N
XLogP4.02
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate 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

tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
CID 164920733
tert-butyl 4-[[(1Z)-1-[5-[1-(6-chloro-3-pyridinyl)ethoxy]-3-cyanoimidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920819
tert-butyl 4-[[(1Z)-1-[3-cyano-5-(3-methyl-1-pyridin-2-ylbutoxy)imidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920979
tert-butyl 3-[[(1Z)-1-[3-cyano-5-(1-pyridin-2-ylethoxy)imidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]azetidine-1-carboxylate
CID 164920909
tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 164921461
tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171724900
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
CID 164921136
tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 164920558
tert-butyl 4-[5-[3-cyano-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate;7-(1-methylpyrazol-4-yl)-5-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 167561978
tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
CID 174029330
4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane
CID 164920613
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate (CID 164921041) is tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate is CC(=N\C1CCN(C(=O)OC(C)(C)C)CC1)/C(=C\N)c1cc(Cl)n2c(C#N)cnc2c1.
What is the InChIKey of tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate?
The InChIKey is VSTJQWWIZJOCGO-GJYSMWALSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-14(27-16-5-7-28(8-6-16)21(30)31-22(2,3)4)18(12-25)15-9-19(23)29-17(11-24)13-26-20(29)10-15/h9-10,12-13,16H,5-8,25H2,1-4H3/b18-12+,27-14+.
What are the key properties of tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate has a molecular weight of 442.95 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 164921041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).