[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate

C31H22BrN3O2 — CID 4659842

IUPAC[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C31H22BrN3O2/c32-25-16-17-28-34-29(30(35(28)20-25)33-19-21-8-2-1-3-9-21)26-12-6-7-13-27(26)37-31(36)24-15-14-22-10-4-5-11-23(22)18-24/h1-18,20,33H,19H2
InChIKeyAWDAQDKEFABDDY-UHFFFAOYSA-N
MW548.44 g/mol
LogP7.75
Rot. Bonds6

About [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate

[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate (PubChem CID 4659842) has the molecular formula C31H22BrN3O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
PubChem CID4659842
Molecular FormulaC31H22BrN3O2
Molecular Weight548.44 g/mol
Exact Mass547.09
IUPAC Name[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C31H22BrN3O2/c32-25-16-17-28-34-29(30(35(28)20-25)33-19-21-8-2-1-3-9-21)26-12-6-7-13-27(26)37-31(36)24-15-14-22-10-4-5-11-23(22)18-24/h1-18,20,33H,19H2
InChIKeyAWDAQDKEFABDDY-UHFFFAOYSA-N
XLogP7.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] butanoate
CID 4221332
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
CID 42658953
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
CID 42743451
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methyl-3-nitrobenzoate
CID 42743449
2-[6-bromo-3-[(3-chlorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenol
CID 24821711
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3994721
N-benzyl-6-chloro-2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 5212079
[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-ethylbenzoate
CID 3349532
[4-[6-bromo-3-[(2-ethoxy-2-oxoethyl)amino]imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 3-methoxybenzoate
CID 42742879
[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
CID 42743708
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4521142

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
The IUPAC name of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate (CID 4659842) is [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate is O=C(Oc1ccccc1-c1nc2ccc(Br)cn2c1NCc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
The InChIKey is AWDAQDKEFABDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrN3O2/c32-25-16-17-28-34-29(30(35(28)20-25)33-19-21-8-2-1-3-9-21)26-12-6-7-13-27(26)37-31(36)24-15-14-22-10-4-5-11-23(22)18-24/h1-18,20,33H,19H2.
What are the key properties of [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
[2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate has a molecular weight of 548.44 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzylamino)-6-bromoimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate is sourced from PubChem (CID 4659842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).