3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine

C49H37BrClN13O — CID 123971237

IUPAC3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine
SMILESCc1ccnnc1-c1cnnc(-c2ccnc(-c3cccnc3-c3ncc(N4CCCC4C)c(-c4ccccn4)c3-c3ccccc3)c2OC(Br)(c2cccnn2)c2cccnn2)c1Cl
InChIInChI=1S/C49H37BrClN13O/c1-30-19-26-58-62-43(30)35-28-59-63-44(42(35)51)34-20-25-54-46(48(34)65-49(50,38-17-9-23-56-60-38)39-18-10-24-57-61-39)33-15-8-22-53-45(33)47-40(32-13-4-3-5-14-32)41(36-16-6-7-21-52-36)37(29-55-47)64-27-11-12-31(64)2/h3-10,13-26,28-29,31H,11-12,27H2,1-2H3
InChIKeySTMFOSLPKPCNJV-UHFFFAOYSA-N
MW939.28 g/mol
LogP10.05
Rot. Bonds11

About 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine

3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine (PubChem CID 123971237) has the molecular formula C49H37BrClN13O and a molecular weight of 939.28 g/mol. Its IUPAC name is 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine.

Molecular Properties

Compound Name3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine
PubChem CID123971237
Molecular FormulaC49H37BrClN13O
Molecular Weight939.28 g/mol
Exact Mass937.21
IUPAC Name3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine
SMILESCc1ccnnc1-c1cnnc(-c2ccnc(-c3cccnc3-c3ncc(N4CCCC4C)c(-c4ccccn4)c3-c3ccccc3)c2OC(Br)(c2cccnn2)c2cccnn2)c1Cl
InChIInChI=1S/C49H37BrClN13O/c1-30-19-26-58-62-43(30)35-28-59-63-44(42(35)51)34-20-25-54-46(48(34)65-49(50,38-17-9-23-56-60-38)39-18-10-24-57-61-39)33-15-8-22-53-45(33)47-40(32-13-4-3-5-14-32)41(36-16-6-7-21-52-36)37(29-55-47)64-27-11-12-31(64)2/h3-10,13-26,28-29,31H,11-12,27H2,1-2H3
InChIKeySTMFOSLPKPCNJV-UHFFFAOYSA-N
XLogP10.05
TPSA167.15 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.28
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(5-Chloro-6-methylpyridazin-3-yl)-2-methoxy-3-pyridinyl]-2-[[5-(6-chloro-3-methylpyridazin-4-yl)-3-morpholin-4-yl-2-pyridinyl]oxymethyl]morpholine
CID 130178701
6-bromo-2-ethanimidoyl-4-[[(5-methoxy-3-pyridinyl)amino]methyl]-N-propan-2-ylpyridin-3-amine;N-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]methyl]-5-methoxypyridin-3-amine
CID 159886599
1-[(5-Chloro-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-propan-2-ylpiperazine;1-[(3-fluoro-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(3-fluoro-4-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-fluoro-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-fluoro-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-4-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(3-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(6-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(6-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine
CID 160329944
7-[3-(Bromomethyl)-1-methylpyrazol-4-yl]-2-chloro-1,5-naphthyridine;2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 161648685
2-Chloro-1,5-naphthyridine;1-methylpyrazol-4-ol;2-(1-methylpyrazol-4-yl)oxy-1,5-naphthyridine;2-(1-methylpyrazol-4-yl)oxy-5,6,7,8-tetrahydroquinoline
CID 162147189

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine?
The IUPAC name of 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine (CID 123971237) is 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine.
What is the SMILES notation for 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine?
The canonical SMILES for 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine is Cc1ccnnc1-c1cnnc(-c2ccnc(-c3cccnc3-c3ncc(N4CCCC4C)c(-c4ccccn4)c3-c3ccccc3)c2OC(Br)(c2cccnn2)c2cccnn2)c1Cl.
What is the InChIKey of 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine?
The InChIKey is STMFOSLPKPCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BrClN13O/c1-30-19-26-58-62-43(30)35-28-59-63-44(42(35)51)34-20-25-54-46(48(34)65-49(50,38-17-9-23-56-60-38)39-18-10-24-57-61-39)33-15-8-22-53-45(33)47-40(32-13-4-3-5-14-32)41(36-16-6-7-21-52-36)37(29-55-47)64-27-11-12-31(64)2/h3-10,13-26,28-29,31H,11-12,27H2,1-2H3.
What are the key properties of 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine?
3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine has a molecular weight of 939.28 g/mol, XLogP of 10.05, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bromo-di(pyridazin-3-yl)methoxy]-2-[2-[5-(2-methylpyrrolidin-1-yl)-3-phenyl-4-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]-4-pyridinyl]-4-chloro-5-(4-methylpyridazin-3-yl)pyridazine is sourced from PubChem (CID 123971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).