5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
C99H105N25O13S6 — CID 160893432
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCOc1ccc(C2CC2NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1.COc1ccc(NC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.COc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1.Cc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(C)C)cc3)c(N)c2c1C
InChIInChI=1S/C21H20N6O2S.C20H22N6O3S.C20H21N5O3S.C19H22N4O3S2.C19H20N4O2S/c1-11-12(2)26-27-20-16(11)17(22)18(30-20)19(28)23-8-13-4-6-14(7-5-13)15-9-24-21(29-3)25-10-15;1-10-11(2)24-25-19-15(10)16(21)17(30-19)18(27)22-13-8-26(9-13)20(28)23-12-4-6-14(29-3)7-5-12;1-10-4-6-14(7-5-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17;1-10(2)28(25,26)14-7-5-13(6-8-14)9-21-18(24)17-16(20)15-11(3)12(4)22-23-19(15)27-17;1-9-10(2)22-23-19-15(9)16(20)17(26-19)18(24)21-14-8-13(14)11-4-6-12(25-3)7-5-11/h4-7,9-10H,8,22H2,1-3H3,(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,27)(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,26);5-8,10H,9,20H2,1-4H3,(H,21,24);4-7,13-14H,8,20H2,1-3H3,(H,21,24)
InChIKeySOOKRYXMVYAJJV-UHFFFAOYSA-N
MW2045.49 g/mol
LogP14.83
Rot. Bonds21
About 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 160893432) has the molecular formula C99H105N25O13S6 and a molecular weight of 2045.49 g/mol. Its IUPAC name is 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate |
|---|---|
| PubChem CID | 160893432 |
| Molecular Formula | C99H105N25O13S6 |
| Molecular Weight | 2045.49 g/mol |
| Exact Mass | 2043.66 |
| IUPAC Name | 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate |
| SMILES | COc1ccc(C2CC2NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1.COc1ccc(NC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.COc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1.Cc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(C)C)cc3)c(N)c2c1C |
| InChI | InChI=1S/C21H20N6O2S.C20H22N6O3S.C20H21N5O3S.C19H22N4O3S2.C19H20N4O2S/c1-11-12(2)26-27-20-16(11)17(22)18(30-20)19(28)23-8-13-4-6-14(7-5-13)15-9-24-21(29-3)25-10-15;1-10-11(2)24-25-19-15(10)16(21)17(30-19)18(27)22-13-8-26(9-13)20(28)23-12-4-6-14(29-3)7-5-12;1-10-4-6-14(7-5-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17;1-10(2)28(25,26)14-7-5-13(6-8-14)9-21-18(24)17-16(20)15-11(3)12(4)22-23-19(15)27-17;1-9-10(2)22-23-19-15(9)16(20)17(26-19)18(24)21-14-8-13(14)11-4-6-12(25-3)7-5-11/h4-7,9-10H,8,22H2,1-3H3,(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,27)(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,26);5-8,10H,9,20H2,1-4H3,(H,21,24);4-7,13-14H,8,20H2,1-3H3,(H,21,24) |
| InChIKey | SOOKRYXMVYAJJV-UHFFFAOYSA-N |
| XLogP | 14.83 |
| TPSA | 553.99 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2045.49 |
| LogP ≤ 5 | 14.83 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 160893432) is 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is COc1ccc(C2CC2NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1.COc1ccc(NC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.COc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1.Cc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(C)C)cc3)c(N)c2c1C.
What is the InChIKey of 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is SOOKRYXMVYAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S.C20H22N6O3S.C20H21N5O3S.C19H22N4O3S2.C19H20N4O2S/c1-11-12(2)26-27-20-16(11)17(22)18(30-20)19(28)23-8-13-4-6-14(7-5-13)15-9-24-21(29-3)25-10-15;1-10-11(2)24-25-19-15(10)16(21)17(30-19)18(27)22-13-8-26(9-13)20(28)23-12-4-6-14(29-3)7-5-12;1-10-4-6-14(7-5-10)28-20(27)25-8-13(9-25)22-18(26)17-16(21)15-11(2)12(3)23-24-19(15)29-17;1-10(2)28(25,26)14-7-5-13(6-8-14)9-21-18(24)17-16(20)15-11(3)12(4)22-23-19(15)27-17;1-9-10(2)22-23-19-15(9)16(20)17(26-19)18(24)21-14-8-13(14)11-4-6-12(25-3)7-5-11/h4-7,9-10H,8,22H2,1-3H3,(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,27)(H,23,28);4-7,13H,8-9,21H2,1-3H3,(H,22,26);5-8,10H,9,20H2,1-4H3,(H,21,24);4-7,13-14H,8,20H2,1-3H3,(H,21,24).
What are the key properties of 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 2045.49 g/mol, XLogP of 14.83, 21 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dimethyl-N-[(4-propan-2-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;(4-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 160893432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160893432 — identifiers, structure, computed properties (public domain)
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