3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine

C26H26Cl2N6O — CID 166948577

IUPAC3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(Cl)c(CN2CC3CCC2CN3Cc2c(-c3ccc(Cl)cc3)nc3ncccn23)n1
InChIInChI=1S/C26H26Cl2N6O/c1-35-24-10-9-21(28)22(30-24)15-32-13-20-8-7-19(32)14-33(20)16-23-25(17-3-5-18(27)6-4-17)31-26-29-11-2-12-34(23)26/h2-6,9-12,19-20H,7-8,13-16H2,1H3
InChIKeyDICNTUWXPUQKIR-UHFFFAOYSA-N
MW509.44 g/mol
LogP4.96
Rot. Bonds6

About 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine

3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine (PubChem CID 166948577) has the molecular formula C26H26Cl2N6O and a molecular weight of 509.44 g/mol. Its IUPAC name is 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine
PubChem CID166948577
Molecular FormulaC26H26Cl2N6O
Molecular Weight509.44 g/mol
Exact Mass508.15
IUPAC Name3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(Cl)c(CN2CC3CCC2CN3Cc2c(-c3ccc(Cl)cc3)nc3ncccn23)n1
InChIInChI=1S/C26H26Cl2N6O/c1-35-24-10-9-21(28)22(30-24)15-32-13-20-8-7-19(32)14-33(20)16-23-25(17-3-5-18(27)6-4-17)31-26-29-11-2-12-34(23)26/h2-6,9-12,19-20H,7-8,13-16H2,1H3
InChIKeyDICNTUWXPUQKIR-UHFFFAOYSA-N
XLogP4.96
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-(2,6-diazabicyclo[3.2.2]nonan-6-ylmethyl)imidazo[1,2-a]pyrimidine
CID 137362129
[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
[5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(6-methoxy-3-methyl-2-pyridinyl)methanone
CID 134203608
(3-fluoro-6-methoxy-2-pyridinyl)-[3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
CID 142494576
9-(3-chloro-6-methoxypyridine-2-carbonyl)-3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonan-7-one
CID 168863944
[5-[[2-(4-bromophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-cyclopentylmethanone
CID 137363748
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]-N-(2,6-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155270962
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
2-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethanamine
CID 95475392
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine (CID 166948577) is 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine is COc1ccc(Cl)c(CN2CC3CCC2CN3Cc2c(-c3ccc(Cl)cc3)nc3ncccn23)n1.
What is the InChIKey of 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine?
The InChIKey is DICNTUWXPUQKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O/c1-35-24-10-9-21(28)22(30-24)15-32-13-20-8-7-19(32)14-33(20)16-23-25(17-3-5-18(27)6-4-17)31-26-29-11-2-12-34(23)26/h2-6,9-12,19-20H,7-8,13-16H2,1H3.
What are the key properties of 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine?
3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine has a molecular weight of 509.44 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 166948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).