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

C27H25ClN6O3 — CID 168863945

IUPAC3-[[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
SMILESCOc1cccc(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(Cl)cc4)nc4ncccn24)C3)n1
InChIInChI=1S/C27H25ClN6O3/c1-37-24-5-2-4-22(30-24)26(36)34-19-12-21(35)13-20(34)15-32(14-19)16-23-25(17-6-8-18(28)9-7-17)31-27-29-10-3-11-33(23)27/h2-11,19-20H,12-16H2,1H3
InChIKeyXIHNBQBZXYHECL-UHFFFAOYSA-N
MW516.99 g/mol
LogP3.51
Rot. Bonds5

About 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

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 (PubChem CID 168863945) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID168863945
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name3-[[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
SMILESCOc1cccc(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(Cl)cc4)nc4ncccn24)C3)n1
InChIInChI=1S/C27H25ClN6O3/c1-37-24-5-2-4-22(30-24)26(36)34-19-12-21(35)13-20(34)15-32(14-19)16-23-25(17-6-8-18(28)9-7-17)31-27-29-10-3-11-33(23)27/h2-11,19-20H,12-16H2,1H3
InChIKeyXIHNBQBZXYHECL-UHFFFAOYSA-N
XLogP3.51
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
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
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
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146463144
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
(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
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]pyridin-3-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(6-methoxy-2-pyridinyl)methanone
CID 146602426
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
7-oxo-3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carbaldehyde
CID 175882035
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]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide
CID 168863968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(Cl)cc4)nc4ncccn24)C3)n1.
What is the InChIKey of 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?
The InChIKey is XIHNBQBZXYHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-37-24-5-2-4-22(30-24)26(36)34-19-12-21(35)13-20(34)15-32(14-19)16-23-25(17-6-8-18(28)9-7-17)31-27-29-10-3-11-33(23)27/h2-11,19-20H,12-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 516.99 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).