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

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 Name7-[(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 CID157094504
Molecular FormulaC160H200F6N42O
Molecular Weight2841.64 g/mol
Exact Mass2839.68
IUPAC Name7-[(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
XLogP27.09
TPSA418.28 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002841.64
LogP ≤ 527.09
H-Bond Donors ≤ 58
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-(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 with MolForge

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Launch Full Analysis

Related Compounds

Sos1-IN-11
CID 156526876
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526916
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156527578
US11702418, Example 12-2
CID 156495692
US11702418, Example 12-9
CID 156526582
US11702418, Example 12-14
CID 156526931
US11702418, Example 12-60
CID 156526944
US11702418, Example 12-63
CID 156527074
US11702418, Example 12-26
CID 156527245
US11702418, Example 12-37
CID 156527300
US11702418, Example 12-42
CID 156527312
US11702418, Example 12-6
CID 156527320

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).