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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

C137H161F6N33O5 — CID 158770832

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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F
InChIInChI=1S/C25H31FN6O.C24H29FN6O.C23H29FN6.2C22H24FN5O.C21H24FN5O/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;1-15-5-4-6-19(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;1-5-29-9-11-30(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;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15;1-12-6-5-7-15(19(12)22)13(2)24-20-16-8-18(27-10-21(4,28)11-27)23-9-17(16)14(3)25-26-20/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);2*4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27);5-9,13,28H,10-11H2,1-4H3,(H,24,26)/t17-,20+;16-,18+;16-;13-,15-,16-;13-,15?,16?;13-/m111111/s1
InChIKeyIPVOAZUMQYDTKG-GMHHKYLPSA-N
MW2464.01 g/mol
LogP22.74
Rot. Bonds25

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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 158770832) has the molecular formula C137H161F6N33O5 and a molecular weight of 2464.01 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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID158770832
Molecular FormulaC137H161F6N33O5
Molecular Weight2464.01 g/mol
Exact Mass2462.33
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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F
InChIInChI=1S/C25H31FN6O.C24H29FN6O.C23H29FN6.2C22H24FN5O.C21H24FN5O/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;1-15-5-4-6-19(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;1-5-29-9-11-30(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;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15;1-12-6-5-7-15(19(12)22)13(2)24-20-16-8-18(27-10-21(4,28)11-27)23-9-17(16)14(3)25-26-20/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);2*4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27);5-9,13,28H,10-11H2,1-4H3,(H,24,26)/t17-,20+;16-,18+;16-;13-,15-,16-;13-,15?,16?;13-/m111111/s1
InChIKeyIPVOAZUMQYDTKG-GMHHKYLPSA-N
XLogP22.74
TPSA390.51 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.01
LogP ≤ 522.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine with MolForge

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Launch Full Analysis

Related Compounds

US11702418, Example 12-2
CID 156495692
US11702418, Example 12-9
CID 156526582
US11702418, Example 20-3
CID 156526751
US11702418, Example 20-2
CID 156527591
US11702418, Example 12-99
CID 160036860
US11702418, Example 20-5
CID 168474918
US11702418, Example 16-2
CID 156495887
US11702418, Example 12-113
CID 156526700
US11702418, Example 12-134
CID 156527302
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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 158770832) 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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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(N4CCN5CCOC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(O)C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is IPVOAZUMQYDTKG-GMHHKYLPSA-N. The full InChI is InChI=1S/C25H31FN6O.C24H29FN6O.C23H29FN6.2C22H24FN5O.C21H24FN5O/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;1-15-5-4-6-19(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;1-5-29-9-11-30(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;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16;1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15;1-12-6-5-7-15(19(12)22)13(2)24-20-16-8-18(27-10-21(4,28)11-27)23-9-17(16)14(3)25-26-20/h9-12,17,20H,5-8,13-14H2,1-4H3,(H,28,30);4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);6-8,13-14,16H,5,9-12H2,1-4H3,(H,26,28);2*4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27);5-9,13,28H,10-11H2,1-4H3,(H,24,26)/t17-,20+;16-,18+;16-;13-,15-,16-;13-,15?,16?;13-/m111111/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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 2464.01 g/mol, XLogP of 22.74, 25 rotatable bonds, 7 hydrogen bond donors, and 38 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;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-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;1-[1-[[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol;N-[(1R)-1-(2-fluoro-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;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158770832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).