(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane

C122H142N24O6S6 — CID 158604619

IUPAC(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane
SMILESC.C.C.C.C.C.CC(C)C[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS.C20H22N4OS.2C19H18N4OS.2C19H20N4OS.6CH4/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18;1-13(2)9-15(12-25)22-19-7-8-20-21-11-16(24(20)23-19)18-10-14-5-3-4-6-17(14)26-18;2*24-12-14-5-3-9-22(14)19-8-7-18-20-11-15(23(18)21-19)17-10-13-4-1-2-6-16(13)25-17;2*1-12(2)14(11-24)21-18-7-8-19-20-10-15(23(19)22-18)17-9-13-5-3-4-6-16(13)25-17;;;;;;/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);3-8,10-11,13,15,25H,9,12H2,1-2H3,(H,22,23);2*1-2,4,6-8,10-11,14,24H,3,5,9,12H2;2*3-10,12,14,24H,11H2,1-2H3,(H,21,22);6*1H4/t14?,15-;15-;4*14-;;;;;;/m111010....../s1
InChIKeyHWBFBQMRTRQCQY-WFTHQMLXSA-N
MW2233.04 g/mol
LogP27.80
Rot. Bonds25

About (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane

(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane (PubChem CID 158604619) has the molecular formula C122H142N24O6S6 and a molecular weight of 2233.04 g/mol. Its IUPAC name is (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane.

Molecular Properties

Compound Name(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane
PubChem CID158604619
Molecular FormulaC122H142N24O6S6
Molecular Weight2233.04 g/mol
Exact Mass2230.99
IUPAC Name(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane
SMILESC.C.C.C.C.C.CC(C)C[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS.C20H22N4OS.2C19H18N4OS.2C19H20N4OS.6CH4/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18;1-13(2)9-15(12-25)22-19-7-8-20-21-11-16(24(20)23-19)18-10-14-5-3-4-6-17(14)26-18;2*24-12-14-5-3-9-22(14)19-8-7-18-20-11-15(23(18)21-19)17-10-13-4-1-2-6-16(13)25-17;2*1-12(2)14(11-24)21-18-7-8-19-20-10-15(23(19)22-18)17-9-13-5-3-4-6-16(13)25-17;;;;;;/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);3-8,10-11,13,15,25H,9,12H2,1-2H3,(H,22,23);2*1-2,4,6-8,10-11,14,24H,3,5,9,12H2;2*3-10,12,14,24H,11H2,1-2H3,(H,21,22);6*1H4/t14?,15-;15-;4*14-;;;;;;/m111010....../s1
InChIKeyHWBFBQMRTRQCQY-WFTHQMLXSA-N
XLogP27.80
TPSA357.12 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.04
LogP ≤ 527.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane?
The IUPAC name of (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane (CID 158604619) is (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane.
What is the SMILES notation for (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane?
The canonical SMILES for (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane is C.C.C.C.C.C.CC(C)C[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.
What is the InChIKey of (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane?
The InChIKey is HWBFBQMRTRQCQY-WFTHQMLXSA-N. The full InChI is InChI=1S/C20H20N4OS.C20H22N4OS.2C19H18N4OS.2C19H20N4OS.6CH4/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18;1-13(2)9-15(12-25)22-19-7-8-20-21-11-16(24(20)23-19)18-10-14-5-3-4-6-17(14)26-18;2*24-12-14-5-3-9-22(14)19-8-7-18-20-11-15(23(18)21-19)17-10-13-4-1-2-6-16(13)25-17;2*1-12(2)14(11-24)21-18-7-8-19-20-10-15(23(19)22-18)17-9-13-5-3-4-6-16(13)25-17;;;;;;/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);3-8,10-11,13,15,25H,9,12H2,1-2H3,(H,22,23);2*1-2,4,6-8,10-11,14,24H,3,5,9,12H2;2*3-10,12,14,24H,11H2,1-2H3,(H,21,22);6*1H4/t14?,15-;15-;4*14-;;;;;;/m111010....../s1.
What are the key properties of (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane?
(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane has a molecular weight of 2233.04 g/mol, XLogP of 27.80, 25 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(2S)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylpentan-1-ol;[(2S)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol;methane is sourced from PubChem (CID 158604619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).