7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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
C148H190FN35O2 — CID 161155617
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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
SMILESCCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C
InChIInChI=1S/C27H36N6.C25H32N6O.C25H32N6.C24H32N6.C24H29N5O.C23H29FN6/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;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;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24;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/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28)/t19-,21-,22-;18-;18-,20-;17-,19+;17-;16-/m111111/s1
InChIKeyUPGGGSRNYGYNFS-VMQWIQSLSA-N
MW2510.39 g/mol
LogP25.95
Rot. Bonds28
About 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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
7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 (PubChem CID 161155617) has the molecular formula C148H190FN35O2 and a molecular weight of 2510.39 g/mol. Its IUPAC name is 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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.
Molecular Properties
| Compound Name | 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 |
|---|---|
| PubChem CID | 161155617 |
| Molecular Formula | C148H190FN35O2 |
| Molecular Weight | 2510.39 g/mol |
| Exact Mass | 2508.58 |
| IUPAC Name | 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 |
| SMILES | CCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C |
| InChI | InChI=1S/C27H36N6.C25H32N6O.C25H32N6.C24H32N6.C24H29N5O.C23H29FN6/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;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;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24;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/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28)/t19-,21-,22-;18-;18-,20-;17-,19+;17-;16-/m111111/s1 |
| InChIKey | UPGGGSRNYGYNFS-VMQWIQSLSA-N |
| XLogP | 25.95 |
| TPSA | 358.30 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 186 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2510.39 |
| LogP ≤ 5 | 25.95 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 37 |
Frequently Asked Questions
What is the IUPAC name of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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?
The IUPAC name of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 (CID 161155617) is 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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.
What is the SMILES notation for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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?
The canonical SMILES for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 is CCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC[C@H](N(C)C)C4)cc23)c1C.
What is the InChIKey of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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?
The InChIKey is UPGGGSRNYGYNFS-VMQWIQSLSA-N. The full InChI is InChI=1S/C27H36N6.C25H32N6O.C25H32N6.C24H32N6.C24H29N5O.C23H29FN6/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;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;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24;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/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);7-9,12-13,17,19H,10-11,14H2,1-6H3,(H,26,28);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28)/t19-,21-,22-;18-;18-,20-;17-,19+;17-;16-/m111111/s1.
What are the key properties of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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?
7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 has a molecular weight of 2510.39 g/mol, XLogP of 25.95, 28 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)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;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[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 is sourced from PubChem (CID 161155617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161155617 — identifiers, structure, computed properties (public domain)
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