4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C21H21ClN4OS — CID 90399013

IUPAC4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1c(-c2cnc3ccc(NC4CCC(O)CC4)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4OS/c1-12-16-10-13(22)2-7-18(16)28-21(12)17-11-23-20-9-8-19(25-26(17)20)24-14-3-5-15(27)6-4-14/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25)
InChIKeyKGINBHGXNREYLV-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.29
Rot. Bonds3

About 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 90399013) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID90399013
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1c(-c2cnc3ccc(NC4CCC(O)CC4)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4OS/c1-12-16-10-13(22)2-7-18(16)28-21(12)17-11-23-20-9-8-19(25-26(17)20)24-14-3-5-15(27)6-4-14/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25)
InChIKeyKGINBHGXNREYLV-UHFFFAOYSA-N
XLogP5.29
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 90399013) is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is Cc1c(-c2cnc3ccc(NC4CCC(O)CC4)nn23)sc2ccc(Cl)cc12.
What is the InChIKey of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is KGINBHGXNREYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-12-16-10-13(22)2-7-18(16)28-21(12)17-11-23-20-9-8-19(25-26(17)20)24-14-3-5-15(27)6-4-14/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25).
What are the key properties of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 412.95 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90399013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).