3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

C48H41N9O2S2 — CID 123928962

IUPAC3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cccc(Nc2ccc3ncc(-c4cc5ccc(-c6cc(-c7ccc(CN8CCN(C)CC8)cc7)nn7c(-c8cc9ccccc9s8)cnc67)cc5s4)n3n2)c1OC
InChIInChI=1S/C48H41N9O2S2/c1-54-19-21-55(22-20-54)29-30-11-13-31(14-12-30)37-26-35(48-50-28-39(57(48)52-37)44-24-33-7-4-5-10-41(33)60-44)32-15-16-34-25-43(61-42(34)23-32)38-27-49-46-18-17-45(53-56(38)46)51-36-8-6-9-40(58-2)47(36)59-3/h4-18,23-28H,19-22,29H2,1-3H3,(H,51,53)
InChIKeyBIPWQHAIOXNJMX-UHFFFAOYSA-N
MW840.05 g/mol
LogP10.38
Rot. Bonds10

About 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 123928962) has the molecular formula C48H41N9O2S2 and a molecular weight of 840.05 g/mol. Its IUPAC name is 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID123928962
Molecular FormulaC48H41N9O2S2
Molecular Weight840.05 g/mol
Exact Mass839.28
IUPAC Name3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cccc(Nc2ccc3ncc(-c4cc5ccc(-c6cc(-c7ccc(CN8CCN(C)CC8)cc7)nn7c(-c8cc9ccccc9s8)cnc67)cc5s4)n3n2)c1OC
InChIInChI=1S/C48H41N9O2S2/c1-54-19-21-55(22-20-54)29-30-11-13-31(14-12-30)37-26-35(48-50-28-39(57(48)52-37)44-24-33-7-4-5-10-41(33)60-44)32-15-16-34-25-43(61-42(34)23-32)38-27-49-46-18-17-45(53-56(38)46)51-36-8-6-9-40(58-2)47(36)59-3/h4-18,23-28H,19-22,29H2,1-3H3,(H,51,53)
InChIKeyBIPWQHAIOXNJMX-UHFFFAOYSA-N
XLogP10.38
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.05
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine with MolForge

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Related Compounds

3-(5-fluorobenzo[b]thiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 90388230
3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
CID 144698989
3-(1-benzothiophen-2-yl)-N-[4-(cyclopropylmethoxy)-3-methoxyphenyl]imidazo[1,2-b]pyridazin-6-amine
CID 78425975
3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 78425976
3-(1-benzothiophen-2-yl)-N-(3-methoxy-4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 78426113
5-[[3-(1-Benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol
CID 78426114
N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 78426116
3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 78426264
3-(1-benzothiophen-2-yl)-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
CID 78426265
3-(benzo[b]thiophen-2-yl)-N8-cyclopropyl-N6-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 78426269
3-(benzo[b]thiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine
CID 78426971
N-(3,4-dimethoxyphenyl)-3-(7-methoxythieno[3,2-c]pyridin-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 78427377

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 123928962) is 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1cccc(Nc2ccc3ncc(-c4cc5ccc(-c6cc(-c7ccc(CN8CCN(C)CC8)cc7)nn7c(-c8cc9ccccc9s8)cnc67)cc5s4)n3n2)c1OC.
What is the InChIKey of 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is BIPWQHAIOXNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N9O2S2/c1-54-19-21-55(22-20-54)29-30-11-13-31(14-12-30)37-26-35(48-50-28-39(57(48)52-37)44-24-33-7-4-5-10-41(33)60-44)32-15-16-34-25-43(61-42(34)23-32)38-27-49-46-18-17-45(53-56(38)46)51-36-8-6-9-40(58-2)47(36)59-3/h4-18,23-28H,19-22,29H2,1-3H3,(H,51,53).
What are the key properties of 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 840.05 g/mol, XLogP of 10.38, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1-benzothiophen-2-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-8-yl]-1-benzothiophen-2-yl]-N-(2,3-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 123928962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).