3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C26H23Cl3N6O — CID 155270962

IUPAC3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C26H23Cl3N6O/c27-17-7-5-16(6-8-17)23-22(34-12-2-11-30-25(34)31-23)15-33-13-18-9-10-19(14-33)35(18)26(36)32-24-20(28)3-1-4-21(24)29/h1-8,11-12,18-19H,9-10,13-15H2,(H,32,36)
InChIKeyLFWLSFPDWOFNOW-UHFFFAOYSA-N
MW541.87 g/mol
LogP6.24
Rot. Bonds4

About 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 155270962) has the molecular formula C26H23Cl3N6O and a molecular weight of 541.87 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID155270962
Molecular FormulaC26H23Cl3N6O
Molecular Weight541.87 g/mol
Exact Mass540.10
IUPAC Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C26H23Cl3N6O/c27-17-7-5-16(6-8-17)23-22(34-12-2-11-30-25(34)31-23)15-33-13-18-9-10-19(14-33)35(18)26(36)32-24-20(28)3-1-4-21(24)29/h1-8,11-12,18-19H,9-10,13-15H2,(H,32,36)
InChIKeyLFWLSFPDWOFNOW-UHFFFAOYSA-N
XLogP6.24
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.87
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 147844744
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146463144
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155270938
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(cyclopentanecarbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
CID 168863988
N-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 134203626
1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 158299074
N-(2-chloro-6-methylphenyl)-7-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxamide
CID 147562559
N-(2-chloro-6-methylphenyl)-3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide
CID 168863954
[7-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(6-methoxy-2-pyridinyl)methanone
CID 146462827
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-9-(6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-7-one
CID 168863945
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-cyclohexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 134203756
tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166948564

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 155270962) is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2.
What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is LFWLSFPDWOFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N6O/c27-17-7-5-16(6-8-17)23-22(34-12-2-11-30-25(34)31-23)15-33-13-18-9-10-19(14-33)35(18)26(36)32-24-20(28)3-1-4-21(24)29/h1-8,11-12,18-19H,9-10,13-15H2,(H,32,36).
What are the key properties of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 541.87 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 155270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).