7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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

C161H192F8N40O3 — CID 158614417

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CN(C)C5)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F
InChIInChI=1S/C25H31FN6O.C23H27FN6.2C23H29FN6.C23H26FN5O.C22H23F2N5O.C22H27FN6/c1-15-9-19(26)10-21(16(15)2)17(3)28-25-22-11-24(27-12-23(22)18(4)29-30-25)32-6-5-31-7-8-33-14-20(31)13-32;1-14-6-5-7-17(21(14)24)15(2)26-22-18-8-20(25-9-19(18)16(3)27-28-22)30-12-23(13-30)10-29(4)11-23;1-14-8-7-9-17(21(14)24)15(2)26-22-18-10-20(25-11-19(18)16(3)27-28-22)30-12-23(4,13-30)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;1-12-5-16(24)6-19(13(12)2)14(3)26-23-20-8-22(25-9-21(20)15(4)27-28-23)29-10-17-7-18(11-29)30-17;1-11-4-14(23)5-17(21(11)24)12(2)26-22-18-7-20(25-8-19(18)13(3)27-28-22)29-9-16-6-15(29)10-30-16;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/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);5-9,15H,10-13H2,1-4H3,(H,26,28);7-11,15H,12-13H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);5-6,8-9,14,17-18H,7,10-11H2,1-4H3,(H,26,28);4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27)/t17-,20+;2*15-;16-;14-,17?,18?;12-,15-,16-;15-/m1111111/s1
InChIKeyHXFGWPVERILCBP-OZINLOQESA-N
MW2887.57 g/mol
LogP27.69
Rot. Bonds30

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 (PubChem CID 158614417) has the molecular formula C161H192F8N40O3 and a molecular weight of 2887.57 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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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
PubChem CID158614417
Molecular FormulaC161H192F8N40O3
Molecular Weight2887.57 g/mol
Exact Mass2885.60
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CN(C)C5)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F
InChIInChI=1S/C25H31FN6O.C23H27FN6.2C23H29FN6.C23H26FN5O.C22H23F2N5O.C22H27FN6/c1-15-9-19(26)10-21(16(15)2)17(3)28-25-22-11-24(27-12-23(22)18(4)29-30-25)32-6-5-31-7-8-33-14-20(31)13-32;1-14-6-5-7-17(21(14)24)15(2)26-22-18-8-20(25-9-19(18)16(3)27-28-22)30-12-23(13-30)10-29(4)11-23;1-14-8-7-9-17(21(14)24)15(2)26-22-18-10-20(25-11-19(18)16(3)27-28-22)30-12-23(4,13-30)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;1-12-5-16(24)6-19(13(12)2)14(3)26-23-20-8-22(25-9-21(20)15(4)27-28-23)29-10-17-7-18(11-29)30-17;1-11-4-14(23)5-17(21(11)24)12(2)26-22-18-7-20(25-8-19(18)13(3)27-28-22)29-9-16-6-15(29)10-30-16;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/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);5-9,15H,10-13H2,1-4H3,(H,26,28);7-11,15H,12-13H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);5-6,8-9,14,17-18H,7,10-11H2,1-4H3,(H,26,28);4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27)/t17-,20+;2*15-;16-;14-,17?,18?;12-,15-,16-;15-/m1111111/s1
InChIKeyHXFGWPVERILCBP-OZINLOQESA-N
XLogP27.69
TPSA421.47 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002887.57
LogP ≤ 527.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 with MolForge

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Related Compounds

US11702418, Example 12-2
CID 156495692
US11702418, Example 12-9
CID 156526582
US11702418, Example 12-99
CID 160036860
US11702418, Example 16-2
CID 156495887
US11702418, Example 12-113
CID 156526700
US11702418, Example 12-84
CID 156527280
US11702418, Example 12-134
CID 156527302
US11702418, Example 12-112
CID 156527336
US11702418, Example 12-126
CID 156527343
US11702418, Example 12-127
CID 156527344
US11702418, Example 12-8
CID 156527552
US11702418, Example 14-5
CID 157980584

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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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?
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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 (CID 158614417) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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.
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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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?
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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 is CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C)c4F)nnc(C)c3cn2)CC1.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CN(C)C5)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)c1F.
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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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?
The InChIKey is HXFGWPVERILCBP-OZINLOQESA-N. The full InChI is InChI=1S/C25H31FN6O.C23H27FN6.2C23H29FN6.C23H26FN5O.C22H23F2N5O.C22H27FN6/c1-15-9-19(26)10-21(16(15)2)17(3)28-25-22-11-24(27-12-23(22)18(4)29-30-25)32-6-5-31-7-8-33-14-20(31)13-32;1-14-6-5-7-17(21(14)24)15(2)26-22-18-8-20(25-9-19(18)16(3)27-28-22)30-12-23(13-30)10-29(4)11-23;1-14-8-7-9-17(21(14)24)15(2)26-22-18-10-20(25-11-19(18)16(3)27-28-22)30-12-23(4,13-30)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;1-12-5-16(24)6-19(13(12)2)14(3)26-23-20-8-22(25-9-21(20)15(4)27-28-23)29-10-17-7-18(11-29)30-17;1-11-4-14(23)5-17(21(11)24)12(2)26-22-18-7-20(25-8-19(18)13(3)27-28-22)29-9-16-6-15(29)10-30-16;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/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);5-9,15H,10-13H2,1-4H3,(H,26,28);7-11,15H,12-13H2,1-6H3,(H,26,28);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);5-6,8-9,14,17-18H,7,10-11H2,1-4H3,(H,26,28);4-5,7-8,12,15-16H,6,9-10H2,1-3H3,(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,25,27)/t17-,20+;2*15-;16-;14-,17?,18?;12-,15-,16-;15-/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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 has a molecular weight of 2887.57 g/mol, XLogP of 27.69, 30 rotatable bonds, 7 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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)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-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[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 is sourced from PubChem (CID 158614417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).