2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione

C22H21BrN4O2 — CID 4130144

IUPAC2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cn2c1NC1CCCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-10-11-19-25-18(20(26(19)12-14)24-15-6-2-1-3-7-15)13-27-21(28)16-8-4-5-9-17(16)22(27)29/h4-5,8-12,15,24H,1-3,6-7,13H2
InChIKeyZQENFIHDEYYRFI-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.64
Rot. Bonds4

About 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione

2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 4130144) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
PubChem CID4130144
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cn2c1NC1CCCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-10-11-19-25-18(20(26(19)12-14)24-15-6-2-1-3-7-15)13-27-21(28)16-8-4-5-9-17(16)22(27)29/h4-5,8-12,15,24H,1-3,6-7,13H2
InChIKeyZQENFIHDEYYRFI-UHFFFAOYSA-N
XLogP4.64
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione (CID 4130144) is 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cn2c1NC1CCCCC1.
What is the InChIKey of 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZQENFIHDEYYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c23-14-10-11-19-25-18(20(26(19)12-14)24-15-6-2-1-3-7-15)13-27-21(28)16-8-4-5-9-17(16)22(27)29/h4-5,8-12,15,24H,1-3,6-7,13H2.
What are the key properties of 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione?
2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 453.34 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4130144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).