7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
C160H200F6N42O — CID 157094504
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C
InChIInChI=1S/C24H29FN6O.C24H31FN6.C24H32N6.C23H29FN6.2C22H27FN6.C21H25FN6/c1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-7-6-8-19(23(15)25)16(2)27-24-20-13-22(26-14-21(20)17(3)28-29-24)31-11-9-18(10-12-31)30(4)5;1-15-8-7-9-20(16(15)2)17(3)26-24-21-12-23(25-13-22(21)18(4)27-28-24)30-11-10-19(14-30)29(5)6;1-5-29-9-11-30(12-10-29)21-13-19-20(14-25-21)17(4)27-28-23(19)26-16(3)18-8-6-7-15(2)22(18)24;1-13-7-6-8-17(21(13)23)14(2)25-22-18-9-20(29-11-16(12-29)28(4)5)24-10-19(18)15(3)26-27-22;1-14-6-5-7-17(21(14)23)15(2)25-22-18-12-20(29-10-8-28(4)9-11-29)24-13-19(18)16(3)26-27-22;1-13-5-4-6-16(20(13)22)14(2)25-21-17-11-19(28-9-7-23-8-10-28)24-12-18(17)15(3)26-27-21/h4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16,18H,9-12H2,1-5H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);6-10,14,16H,11-12H2,1-5H3,(H,25,27);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27);4-6,11-12,14,23H,7-10H2,1-3H3,(H,25,27)/t16-,18+;16-;17-,19+;16-;14-;15-;14-/m1111111/s1
InChIKeyAFAYBSPENGEWLI-STJSHVCTSA-N
MW2841.64 g/mol
LogP27.09
Rot. Bonds32
About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 157094504) has the molecular formula C160H200F6N42O and a molecular weight of 2841.64 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.
Molecular Properties
| Compound Name | 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine |
|---|---|
| PubChem CID | 157094504 |
| Molecular Formula | C160H200F6N42O |
| Molecular Weight | 2841.64 g/mol |
| Exact Mass | 2839.68 |
| IUPAC Name | 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine |
| SMILES | CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C |
| InChI | InChI=1S/C24H29FN6O.C24H31FN6.C24H32N6.C23H29FN6.2C22H27FN6.C21H25FN6/c1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-7-6-8-19(23(15)25)16(2)27-24-20-13-22(26-14-21(20)17(3)28-29-24)31-11-9-18(10-12-31)30(4)5;1-15-8-7-9-20(16(15)2)17(3)26-24-21-12-23(25-13-22(21)18(4)27-28-24)30-11-10-19(14-30)29(5)6;1-5-29-9-11-30(12-10-29)21-13-19-20(14-25-21)17(4)27-28-23(19)26-16(3)18-8-6-7-15(2)22(18)24;1-13-7-6-8-17(21(13)23)14(2)25-22-18-9-20(29-11-16(12-29)28(4)5)24-10-19(18)15(3)26-27-22;1-14-6-5-7-17(21(14)23)15(2)25-22-18-12-20(29-10-8-28(4)9-11-29)24-13-19(18)16(3)26-27-22;1-13-5-4-6-16(20(13)22)14(2)25-21-17-11-19(28-9-7-23-8-10-28)24-12-18(17)15(3)26-27-21/h4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16,18H,9-12H2,1-5H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);6-10,14,16H,11-12H2,1-5H3,(H,25,27);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27);4-6,11-12,14,23H,7-10H2,1-3H3,(H,25,27)/t16-,18+;16-;17-,19+;16-;14-;15-;14-/m1111111/s1 |
| InChIKey | AFAYBSPENGEWLI-STJSHVCTSA-N |
| XLogP | 27.09 |
| TPSA | 418.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 209 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2841.64 |
| LogP ≤ 5 | 27.09 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 43 |
Frequently Asked Questions
What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (CID 157094504) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCC(N(C)C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is AFAYBSPENGEWLI-STJSHVCTSA-N. The full InChI is InChI=1S/C24H29FN6O.C24H31FN6.C24H32N6.C23H29FN6.2C22H27FN6.C21H25FN6/c1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-7-6-8-19(23(15)25)16(2)27-24-20-13-22(26-14-21(20)17(3)28-29-24)31-11-9-18(10-12-31)30(4)5;1-15-8-7-9-20(16(15)2)17(3)26-24-21-12-23(25-13-22(21)18(4)27-28-24)30-11-10-19(14-30)29(5)6;1-5-29-9-11-30(12-10-29)21-13-19-20(14-25-21)17(4)27-28-23(19)26-16(3)18-8-6-7-15(2)22(18)24;1-13-7-6-8-17(21(13)23)14(2)25-22-18-9-20(29-11-16(12-29)28(4)5)24-10-19(18)15(3)26-27-22;1-14-6-5-7-17(21(14)23)15(2)25-22-18-12-20(29-10-8-28(4)9-11-29)24-13-19(18)16(3)26-27-22;1-13-5-4-6-16(20(13)22)14(2)25-21-17-11-19(28-9-7-23-8-10-28)24-12-18(17)15(3)26-27-21/h4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16,18H,9-12H2,1-5H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);6-10,14,16H,11-12H2,1-5H3,(H,25,27);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27);4-6,11-12,14,23H,7-10H2,1-3H3,(H,25,27)/t16-,18+;16-;17-,19+;16-;14-;15-;14-/m1111111/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 2841.64 g/mol, XLogP of 27.09, 32 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)azetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[4-(dimethylamino)piperidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 157094504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157094504 — identifiers, structure, computed properties (public domain)
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