[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate

C28H29Cl2N3O2 — CID 4574459

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc(Cl)c(Cl)c2)nc2ccccn12
InChIInChI=1S/C28H29Cl2N3O2/c1-27(2,3)17-28(4,5)32-25-24(31-23-12-8-9-15-33(23)25)19-10-6-7-11-22(19)35-26(34)18-13-14-20(29)21(30)16-18/h6-16,32H,17H2,1-5H3
InChIKeyHLMTWYXCUNCLDP-UHFFFAOYSA-N
MW510.47 g/mol
LogP8.15
Rot. Bonds6

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate (PubChem CID 4574459) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate
PubChem CID4574459
Molecular FormulaC28H29Cl2N3O2
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc(Cl)c(Cl)c2)nc2ccccn12
InChIInChI=1S/C28H29Cl2N3O2/c1-27(2,3)17-28(4,5)32-25-24(31-23-12-8-9-15-33(23)25)19-10-6-7-11-22(19)35-26(34)18-13-14-20(29)21(30)16-18/h6-16,32H,17H2,1-5H3
InChIKeyHLMTWYXCUNCLDP-UHFFFAOYSA-N
XLogP8.15
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate (CID 4574459) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc(Cl)c(Cl)c2)nc2ccccn12.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is HLMTWYXCUNCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-27(2,3)17-28(4,5)32-25-24(31-23-12-8-9-15-33(23)25)19-10-6-7-11-22(19)35-26(34)18-13-14-20(29)21(30)16-18/h6-16,32H,17H2,1-5H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 510.47 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4574459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).