[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate

C20H22ClN5O2 — CID 175138627

IUPAC[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-12(27)28-15-5-3-13(4-6-15)19-24-18-17(16(21)11-22-20(18)25-19)23-14-7-9-26(2)10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyAYPYHJBEUUMWMV-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.71
Rot. Bonds4

About [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate

[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate (PubChem CID 175138627) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate
PubChem CID175138627
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-12(27)28-15-5-3-13(4-6-15)19-24-18-17(16(21)11-22-20(18)25-19)23-14-7-9-26(2)10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyAYPYHJBEUUMWMV-UHFFFAOYSA-N
XLogP3.71
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]acetamide
CID 122446504
methyl 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetate
CID 140829764
2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-cycloheptylacetamide
CID 122485041
2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(2-cyclohexylethyl)acetamide
CID 122484990
N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane
CID 145132646
2-[4-[6-chloro-7-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
CID 122446623
2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 122484969
6-chloro-N-(1-methylpiperidin-4-yl)-2-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-amine
CID 134177287
2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methylphenoxy]-N-methylacetamide
CID 122484993
1-[4-[4-[6-chloro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
CID 134177207
2-[4-[6-chloro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,2-dimethylpropanamide
CID 122446430
2-[4-[6-chloro-7-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
CID 122446497

Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate?
The IUPAC name of [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate (CID 175138627) is [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1.
What is the InChIKey of [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate?
The InChIKey is AYPYHJBEUUMWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(27)28-15-5-3-13(4-6-15)19-24-18-17(16(21)11-22-20(18)25-19)23-14-7-9-26(2)10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate?
[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate has a molecular weight of 399.88 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl] acetate is sourced from PubChem (CID 175138627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).