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

IUPACN-[(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
SMILESC=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
InChIInChI=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
InChIKeyNNSAVIYZIQUSAS-LFDMSMJZSA-N
MW1509.13 g/mol
LogP12.92
Rot. Bonds18

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 NameN-[(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 CID159833098
Molecular FormulaC73H81Cl3N18O6S3
Molecular Weight1509.13 g/mol
Exact Mass1506.48
IUPAC NameN-[(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
SMILESC=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
InChIInChI=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
InChIKeyNNSAVIYZIQUSAS-LFDMSMJZSA-N
XLogP12.92
TPSA262.43 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.13
LogP ≤ 512.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-ethoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)-5-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159094924
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097674
N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097675
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 69097725
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097726
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
CID 69097727
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
CID 69097733
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine
CID 70828886
8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 71142651
N-[(1S)-1-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]pyrrolo[1,2-b]pyridazin-4-amine
CID 71142667
N-[(1R)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 71142694
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 71142724

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).