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

C30H31ClN6O3 — CID 168863944

IUPAC9-(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
SMILESCOc1ccc(Cl)c(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(C(C)C)cc4)nc4ncccn24)C3)n1
InChIInChI=1S/C30H31ClN6O3/c1-18(2)19-5-7-20(8-6-19)27-25(36-12-4-11-32-30(36)34-27)17-35-15-21-13-23(38)14-22(16-35)37(21)29(39)28-24(31)9-10-26(33-28)40-3/h4-12,18,21-22H,13-17H2,1-3H3
InChIKeyPAGGXKFWMAFUTC-UHFFFAOYSA-N
MW559.07 g/mol
LogP4.63
Rot. Bonds6

About 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

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 (PubChem CID 168863944) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID168863944
Molecular FormulaC30H31ClN6O3
Molecular Weight559.07 g/mol
Exact Mass558.21
IUPAC Name9-(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
SMILESCOc1ccc(Cl)c(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(C(C)C)cc4)nc4ncccn24)C3)n1
InChIInChI=1S/C30H31ClN6O3/c1-18(2)19-5-7-20(8-6-19)27-25(36-12-4-11-32-30(36)34-27)17-35-15-21-13-23(38)14-22(16-35)37(21)29(39)28-24(31)9-10-26(33-28)40-3/h4-12,18,21-22H,13-17H2,1-3H3
InChIKeyPAGGXKFWMAFUTC-UHFFFAOYSA-N
XLogP4.63
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
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
[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-chloro-6-methoxy-2-pyridinyl)-[7-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
CID 134203589
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-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride
CID 142494523
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
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-[[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-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]ethanone
CID 175895866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)c(C(=O)N2C3CC(=O)CC2CN(Cc2c(-c4ccc(C(C)C)cc4)nc4ncccn24)C3)n1.
What is the InChIKey of 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?
The InChIKey is PAGGXKFWMAFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-18(2)19-5-7-20(8-6-19)27-25(36-12-4-11-32-30(36)34-27)17-35-15-21-13-23(38)14-22(16-35)37(21)29(39)28-24(31)9-10-26(33-28)40-3/h4-12,18,21-22H,13-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 559.07 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168863944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).