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

C29H32BrN3O2 — CID 3926243

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccccc3Br)nc2c1
InChIInChI=1S/C29H32BrN3O2/c1-19-15-16-33-24(17-19)31-25(26(33)32-29(5,6)18-28(2,3)4)21-12-8-10-14-23(21)35-27(34)20-11-7-9-13-22(20)30/h7-17,32H,18H2,1-6H3
InChIKeySHFHGRBPRGSPKD-UHFFFAOYSA-N
MW534.50 g/mol
LogP7.92
Rot. Bonds6

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate (PubChem CID 3926243) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 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-bromobenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
PubChem CID3926243
Molecular FormulaC29H32BrN3O2
Molecular Weight534.50 g/mol
Exact Mass533.17
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccccc3Br)nc2c1
InChIInChI=1S/C29H32BrN3O2/c1-19-15-16-33-24(17-19)31-25(26(33)32-29(5,6)18-28(2,3)4)21-12-8-10-14-23(21)35-27(34)20-11-7-9-13-22(20)30/h7-17,32H,18H2,1-6H3
InChIKeySHFHGRBPRGSPKD-UHFFFAOYSA-N
XLogP7.92
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 57.92
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)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate
CID 42743451
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 5111233
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate
CID 3374869
[4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate
CID 42658968
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate
CID 4659736
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
CID 3693521
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
CID 42658980
2-(3-methoxyphenyl)-7-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3987356
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylpropanoate
CID 3488130
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6279426
2-(furan-2-yl)-7-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 809499

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-bromobenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate (CID 3926243) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate.
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-bromobenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccccc3Br)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-bromobenzoate?
The InChIKey is SHFHGRBPRGSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-19-15-16-33-24(17-19)31-25(26(33)32-29(5,6)18-28(2,3)4)21-12-8-10-14-23(21)35-27(34)20-11-7-9-13-22(20)30/h7-17,32H,18H2,1-6H3.
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-bromobenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-bromobenzoate has a molecular weight of 534.50 g/mol, XLogP of 7.92, 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-bromobenzoate is sourced from PubChem (CID 3926243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).