4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol

C119H122N24O6S6 — CID 158038978

IUPAC4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Cc1c(NC2CCC(O)CC2)nn2c(-c3cc4ccccc4s3)cnc2c1C.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.O[C@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C22H24N4OS.2C20H20N4OS.C19H18N4OS.2C19H20N4OS/c1-13-14(2)22-23-12-18(20-11-15-5-3-4-6-19(15)28-20)26(22)25-21(13)24-16-7-9-17(27)10-8-16;2*25-15-6-3-5-14(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;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/h3-6,11-12,16-17,27H,7-10H2,1-2H3,(H,24,25);2*1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);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)/t;2*14?,15-;3*14-/m.10110/s1
InChIKeyFICQYMIEVBEPGZ-ZHWXWYHISA-N
MW2176.85 g/mol
LogP25.25
Rot. Bonds22

About 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol

4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol (PubChem CID 158038978) has the molecular formula C119H122N24O6S6 and a molecular weight of 2176.85 g/mol. Its IUPAC name is 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol
PubChem CID158038978
Molecular FormulaC119H122N24O6S6
Molecular Weight2176.85 g/mol
Exact Mass2174.83
IUPAC Name4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Cc1c(NC2CCC(O)CC2)nn2c(-c3cc4ccccc4s3)cnc2c1C.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.O[C@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C22H24N4OS.2C20H20N4OS.C19H18N4OS.2C19H20N4OS/c1-13-14(2)22-23-12-18(20-11-15-5-3-4-6-19(15)28-20)26(22)25-21(13)24-16-7-9-17(27)10-8-16;2*25-15-6-3-5-14(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;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/h3-6,11-12,16-17,27H,7-10H2,1-2H3,(H,24,25);2*1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);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)/t;2*14?,15-;3*14-/m.10110/s1
InChIKeyFICQYMIEVBEPGZ-ZHWXWYHISA-N
XLogP25.25
TPSA365.91 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002176.85
LogP ≤ 525.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Analyze 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol (CID 158038978) is 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol is CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.CC(C)[C@H](CO)Nc1ccc2ncc(-c3cc4ccccc4s3)n2n1.Cc1c(NC2CCC(O)CC2)nn2c(-c3cc4ccccc4s3)cnc2c1C.OC[C@H]1CCCN1c1ccc2ncc(-c3cc4ccccc4s3)n2n1.O[C@@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.O[C@H]1CCCC(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.
What is the InChIKey of 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FICQYMIEVBEPGZ-ZHWXWYHISA-N. The full InChI is InChI=1S/C22H24N4OS.2C20H20N4OS.C19H18N4OS.2C19H20N4OS/c1-13-14(2)22-23-12-18(20-11-15-5-3-4-6-19(15)28-20)26(22)25-21(13)24-16-7-9-17(27)10-8-16;2*25-15-6-3-5-14(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;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/h3-6,11-12,16-17,27H,7-10H2,1-2H3,(H,24,25);2*1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);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)/t;2*14?,15-;3*14-/m.10110/s1.
What are the key properties of 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol?
4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol has a molecular weight of 2176.85 g/mol, XLogP of 25.25, 22 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzothiophen-2-yl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;(1S)-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)-1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 158038978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).