3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile

C26H26N8 — CID 174276191

IUPAC3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile
SMILESC=CCC(N1CCNCC1)n1c(-c2cccnc2N)nc2ccc(-c3cccc(C#N)c3)nc21
InChIInChI=1S/C26H26N8/c1-2-5-23(33-14-12-29-13-15-33)34-25(20-8-4-11-30-24(20)28)32-22-10-9-21(31-26(22)34)19-7-3-6-18(16-19)17-27/h2-4,6-11,16,23,29H,1,5,12-15H2,(H2,28,30)
InChIKeyBSYHIQUQPXCHAD-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.59
Rot. Bonds6

About 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile

3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile (PubChem CID 174276191) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile
PubChem CID174276191
Molecular FormulaC26H26N8
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile
SMILESC=CCC(N1CCNCC1)n1c(-c2cccnc2N)nc2ccc(-c3cccc(C#N)c3)nc21
InChIInChI=1S/C26H26N8/c1-2-5-23(33-14-12-29-13-15-33)34-25(20-8-4-11-30-24(20)28)32-22-10-9-21(31-26(22)34)19-7-3-6-18(16-19)17-27/h2-4,6-11,16,23,29H,1,5,12-15H2,(H2,28,30)
InChIKeyBSYHIQUQPXCHAD-UHFFFAOYSA-N
XLogP3.59
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-aminopiperidin-1-yl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile
CID 171496360
tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
CID 174278661
6-[1-[1-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperidin-4-yl]oxypyridine-3-carbonitrile
CID 174284571
tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate
CID 171068728
3-(5-phenyl-3-piperazin-1-ylimidazo[4,5-b]pyridin-2-yl)pyridin-2-amine
CID 171495630
3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]benzonitrile
CID 177316984
2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
CID 171103434
N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane
CID 171494002
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
CID 171495365
6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile
CID 171496011
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
3-[5-(cyclohexen-1-yl)-3-piperazin-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 174251026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile?
The IUPAC name of 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile (CID 174276191) is 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile is C=CCC(N1CCNCC1)n1c(-c2cccnc2N)nc2ccc(-c3cccc(C#N)c3)nc21.
What is the InChIKey of 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile?
The InChIKey is BSYHIQUQPXCHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-2-5-23(33-14-12-29-13-15-33)34-25(20-8-4-11-30-24(20)28)32-22-10-9-21(31-26(22)34)19-7-3-6-18(16-19)17-27/h2-4,6-11,16,23,29H,1,5,12-15H2,(H2,28,30).
What are the key properties of 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile?
3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile has a molecular weight of 450.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-pyridinyl)-3-(1-piperazin-1-ylbut-3-enyl)imidazo[4,5-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 174276191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).