tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C24H28ClN5O2 — CID 162678176

IUPACtert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CN2Cc1c(-c2ccc(Cl)cc2)nc2ncccn12
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-14-18-9-10-19(30)13-28(18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyAIOULOBZHPNORY-RBUKOAKNSA-N
MW453.97 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 162678176) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID162678176
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Nametert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CN2Cc1c(-c2ccc(Cl)cc2)nc2ncccn12
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-14-18-9-10-19(30)13-28(18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyAIOULOBZHPNORY-RBUKOAKNSA-N
XLogP4.63
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate 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 tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 162678176) is tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CN2Cc1c(-c2ccc(Cl)cc2)nc2ncccn12.
What is the InChIKey of tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AIOULOBZHPNORY-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-14-18-9-10-19(30)13-28(18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 162678176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).