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

C27H37N3O2 — CID 5121567

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)C(C)(C)C)nc2c1
InChIInChI=1S/C27H37N3O2/c1-18-14-15-30-21(16-18)28-22(23(30)29-27(8,9)17-25(2,3)4)19-12-10-11-13-20(19)32-24(31)26(5,6)7/h10-16,29H,17H2,1-9H3
InChIKeyBAFAYQDYVYNPOQ-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.89
Rot. Bonds5

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 5121567) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID5121567
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)C(C)(C)C)nc2c1
InChIInChI=1S/C27H37N3O2/c1-18-14-15-30-21(16-18)28-22(23(30)29-27(8,9)17-25(2,3)4)19-12-10-11-13-20(19)32-24(31)26(5,6)7/h10-16,29H,17H2,1-9H3
InChIKeyBAFAYQDYVYNPOQ-UHFFFAOYSA-N
XLogP6.89
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.89
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] 2,2-dimethylpropanoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate (CID 5121567) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)C(C)(C)C)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is BAFAYQDYVYNPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-18-14-15-30-21(16-18)28-22(23(30)29-27(8,9)17-25(2,3)4)19-12-10-11-13-20(19)32-24(31)26(5,6)7/h10-16,29H,17H2,1-9H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 435.61 g/mol, XLogP of 6.89, 5 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 5121567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).