[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate

C29H31Cl2N3O2 — CID 3533471

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C29H31Cl2N3O2/c1-18-13-14-34-24(15-18)32-25(26(34)33-29(5,6)17-28(2,3)4)21-9-7-8-10-23(21)36-27(35)20-12-11-19(30)16-22(20)31/h7-16,33H,17H2,1-6H3
InChIKeyQTIITSZIMOEQST-UHFFFAOYSA-N
MW524.49 g/mol
LogP8.46
Rot. Bonds6

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3533471) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate
PubChem CID3533471
Molecular FormulaC29H31Cl2N3O2
Molecular Weight524.49 g/mol
Exact Mass523.18
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C29H31Cl2N3O2/c1-18-13-14-34-24(15-18)32-25(26(34)33-29(5,6)17-28(2,3)4)21-9-7-8-10-23(21)36-27(35)20-12-11-19(30)16-22(20)31/h7-16,33H,17H2,1-6H3
InChIKeyQTIITSZIMOEQST-UHFFFAOYSA-N
XLogP8.46
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate (CID 3533471) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(Cl)cc3Cl)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is QTIITSZIMOEQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-18-13-14-34-24(15-18)32-25(26(34)33-29(5,6)17-28(2,3)4)21-9-7-8-10-23(21)36-27(35)20-12-11-19(30)16-22(20)31/h7-16,33H,17H2,1-6H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 524.49 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3533471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).