6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C53H48ClN19 — CID 123608063

IUPAC6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCNc1cc(-c2cn(C)nc2Cc2cccc(Cc3nnc4c(C)cc(-c5cn(C)nc5Cc5cccc(Cc6nnc7c(Cl)cc(-c8cn(C)nc8Cc8ccccc8)nn67)c5)nn34)c2)nn2c(C)nnc12
InChIInChI=1S/C53H48ClN19/c1-31-18-42(66-72-49(57-59-51(31)72)24-36-16-10-15-35(19-36)23-45-40(30-70(6)64-45)47-27-48(55-3)53-61-56-32(2)71(53)65-47)38-28-68(4)63-44(38)22-34-14-11-17-37(20-34)25-50-58-60-52-41(54)26-46(67-73(50)52)39-29-69(5)62-43(39)21-33-12-8-7-9-13-33/h7-20,26-30,55H,21-25H2,1-6H3
InChIKeySIVZROSIIUAKDD-UHFFFAOYSA-N
MW986.55 g/mol
LogP7.47
Rot. Bonds14

About 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 123608063) has the molecular formula C53H48ClN19 and a molecular weight of 986.55 g/mol. Its IUPAC name is 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID123608063
Molecular FormulaC53H48ClN19
Molecular Weight986.55 g/mol
Exact Mass985.40
IUPAC Name6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCNc1cc(-c2cn(C)nc2Cc2cccc(Cc3nnc4c(C)cc(-c5cn(C)nc5Cc5cccc(Cc6nnc7c(Cl)cc(-c8cn(C)nc8Cc8ccccc8)nn67)c5)nn34)c2)nn2c(C)nnc12
InChIInChI=1S/C53H48ClN19/c1-31-18-42(66-72-49(57-59-51(31)72)24-36-16-10-15-35(19-36)23-45-40(30-70(6)64-45)47-27-48(55-3)53-61-56-32(2)71(53)65-47)38-28-68(4)63-44(38)22-34-14-11-17-37(20-34)25-50-58-60-52-41(54)26-46(67-73(50)52)39-29-69(5)62-43(39)21-33-12-8-7-9-13-33/h7-20,26-30,55H,21-25H2,1-6H3
InChIKeySIVZROSIIUAKDD-UHFFFAOYSA-N
XLogP7.47
TPSA194.73 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.55
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766169
KB Src 4
CID 73349077
5-chloro-N-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 127050851
5-[5-(5-chloro-2-pyridinyl)-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68182005
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-[(piperidin-4-ylamino)methyl]phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525358
6-(2-chlorophenyl)-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526078
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(piperidin-1-ylmethyl)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526357
6-(3-chlorophenyl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526443
US10202390, Example 9
CID 124159012
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520909
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520946
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520947

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 123608063) is 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is CNc1cc(-c2cn(C)nc2Cc2cccc(Cc3nnc4c(C)cc(-c5cn(C)nc5Cc5cccc(Cc6nnc7c(Cl)cc(-c8cn(C)nc8Cc8ccccc8)nn67)c5)nn34)c2)nn2c(C)nnc12.
What is the InChIKey of 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is SIVZROSIIUAKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48ClN19/c1-31-18-42(66-72-49(57-59-51(31)72)24-36-16-10-15-35(19-36)23-45-40(30-70(6)64-45)47-27-48(55-3)53-61-56-32(2)71(53)65-47)38-28-68(4)63-44(38)22-34-14-11-17-37(20-34)25-50-58-60-52-41(54)26-46(67-73(50)52)39-29-69(5)62-43(39)21-33-12-8-7-9-13-33/h7-20,26-30,55H,21-25H2,1-6H3.
What are the key properties of 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 986.55 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-[[6-[3-[[3-[[6-(3-benzyl-1-methylpyrazol-4-yl)-8-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenyl]methyl]-1-methylpyrazol-4-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 123608063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).