N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

C₇₃H₈₁Cl₃N₁₈O₆S₃ — CID 159833098

About N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 159833098) has the molecular formula C₇₃H₈₁Cl₃N₁₈O₆S₃ and a molecular weight of 1509.13 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 159833098
• Molecular Formula: C₇₃H₈₁Cl₃N₁₈O₆S₃
• Molecular Weight: 1509.13 g/mol
• Exact Mass: 1506.48
• IUPAC Name: N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ccnc4ccnn34)cc3cccc(Cl)c23)CC1.C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ccnn4ccnc34)cc3cccc(Cl)c23)CC1.C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c23)CC1
• InChI: InChI=1S/C25H27ClN6O2S.2C24H27ClN6O2S/c1-16(30-24-23-20(28-15-29-24)8-5-11-27-23)21-14-17-6-4-7-19(26)22(17)25(31-21)34-18-9-12-32(13-10-18)35(2,3)33;1-16(28-22-7-11-26-21-8-12-27-31(21)22)20-15-17-5-4-6-19(25)23(17)24(29-20)33-18-9-13-30(14-10-18)34(2,3)32;1-16(28-20-7-10-27-31-14-11-26-23(20)31)21-15-17-5-4-6-19(25)22(17)24(29-21)33-18-8-12-30(13-9-18)34(2,3)32/h4-8,11,14-16,18H,2,9-10,12-13H2,1,3H3,(H,28,29,30);4-8,11-12,15-16,18,28H,2,9-10,13-14H2,1,3H3;4-7,10-11,14-16,18,28H,2,8-9,12-13H2,1,3H3/t16-,35?;2*16-,34?/m000/s1
• InChIKey: NNSAVIYZIQUSAS-LFDMSMJZSA-N
• XLogP: 12.92
• TPSA: 262.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.13
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 159833098) is N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ccnc4ccnn34)cc3cccc(Cl)c23)CC1.C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ccnn4ccnc34)cc3cccc(Cl)c23)CC1.C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c23)CC1.

What is the InChIKey of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is NNSAVIYZIQUSAS-LFDMSMJZSA-N. The full InChI is InChI=1S/C25H27ClN6O2S.2C24H27ClN6O2S/c1-16(30-24-23-20(28-15-29-24)8-5-11-27-23)21-14-17-6-4-7-19(26)22(17)25(31-21)34-18-9-12-32(13-10-18)35(2,3)33;1-16(28-22-7-11-26-21-8-12-27-31(21)22)20-15-17-5-4-6-19(25)23(17)24(29-20)33-18-9-13-30(14-10-18)34(2,3)32;1-16(28-20-7-10-27-31-14-11-26-23(20)31)21-15-17-5-4-6-19(25)22(17)24(29-21)33-18-8-12-30(13-9-18)34(2,3)32/h4-8,11,14-16,18H,2,9-10,12-13H2,1,3H3,(H,28,29,30);4-8,11-12,15-16,18,28H,2,9-10,13-14H2,1,3H3;4-7,10-11,14-16,18,28H,2,8-9,12-13H2,1,3H3/t16-,35?;2*16-,34?/m000/s1.

What are the key properties of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?

N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 1509.13 g/mol, XLogP of 12.92, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159833098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159833098 — identifiers, structure, computed properties (public domain)

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