7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

C134H168FN39O6 — CID 160654536

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCOc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12.COc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)n1.Cc1cc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)cc(N)c1F
InChIInChI=1S/C25H32N6O2.C23H26FN5O.C22H30N8.C22H27N5O2.C21H28N8.C21H25N7O/c1-16-6-5-7-20(24(16)32-4)17(2)27-25-21-12-23(26-13-22(21)18(3)28-29-25)31-9-8-30-10-11-33-15-19(30)14-31;1-12-6-15(7-21(25)22(12)24)13(2)26-23-20-9-16(4-5-19(20)14(3)27-28-23)29-10-18-8-17(29)11-30-18;1-13-7-16(23)8-19(25-13)15(3)26-21-17-9-20(24-10-18(17)14(2)27-28-21)30-11-22(4,12-30)29(5)6;1-14-6-5-7-17(21(14)28-4)15(2)24-22-18-12-20(27-8-10-29-11-9-27)23-13-19(18)16(3)25-26-22;1-13-9-16(22)10-19(24-13)15(3)25-21-17-11-20(29-7-5-28(4)6-8-29)23-12-18(17)14(2)26-27-21;1-11-4-14(22)5-19(24-11)13(3)25-21-17-7-20(23-8-18(17)12(2)26-27-21)28-9-15-6-16(10-28)29-15/h5-7,12-13,17,19H,8-11,14-15H2,1-4H3,(H,27,29);4-7,9,13,17-18H,8,10-11,25H2,1-3H3,(H,26,28);7-10,15H,11-12H2,1-6H3,(H2,23,25)(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,24,26);9-12,15H,5-8H2,1-4H3,(H2,22,24)(H,25,27);4-5,7-8,13,15-16H,6,9-10H2,1-3H3,(H2,22,24)(H,25,27)/t17-,19+;13-,17-,18-;3*15-;13-,15?,16?/m111111/s1
InChIKeyRKWJOMDBEDUXHL-FGQSQIOCSA-N
MW2440.08 g/mol
LogP19.37
Rot. Bonds27

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 160654536) has the molecular formula C134H168FN39O6 and a molecular weight of 2440.08 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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID160654536
Molecular FormulaC134H168FN39O6
Molecular Weight2440.08 g/mol
Exact Mass2438.40
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCOc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12.COc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)n1.Cc1cc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)cc(N)c1F
InChIInChI=1S/C25H32N6O2.C23H26FN5O.C22H30N8.C22H27N5O2.C21H28N8.C21H25N7O/c1-16-6-5-7-20(24(16)32-4)17(2)27-25-21-12-23(26-13-22(21)18(3)28-29-25)31-9-8-30-10-11-33-15-19(30)14-31;1-12-6-15(7-21(25)22(12)24)13(2)26-23-20-9-16(4-5-19(20)14(3)27-28-23)29-10-18-8-17(29)11-30-18;1-13-7-16(23)8-19(25-13)15(3)26-21-17-9-20(24-10-18(17)14(2)27-28-21)30-11-22(4,12-30)29(5)6;1-14-6-5-7-17(21(14)28-4)15(2)24-22-18-12-20(27-8-10-29-11-9-27)23-13-19(18)16(3)25-26-22;1-13-9-16(22)10-19(24-13)15(3)25-21-17-11-20(29-7-5-28(4)6-8-29)23-12-18(17)14(2)26-27-21;1-11-4-14(22)5-19(24-11)13(3)25-21-17-7-20(23-8-18(17)12(2)26-27-21)28-9-15-6-16(10-28)29-15/h5-7,12-13,17,19H,8-11,14-15H2,1-4H3,(H,27,29);4-7,9,13,17-18H,8,10-11,25H2,1-3H3,(H,26,28);7-10,15H,11-12H2,1-6H3,(H2,23,25)(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,24,26);9-12,15H,5-8H2,1-4H3,(H2,22,24)(H,25,27);4-5,7-8,13,15-16H,6,9-10H2,1-3H3,(H2,22,24)(H,25,27)/t17-,19+;13-,17-,18-;3*15-;13-,15?,16?/m111111/s1
InChIKeyRKWJOMDBEDUXHL-FGQSQIOCSA-N
XLogP19.37
TPSA518.60 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002440.08
LogP ≤ 519.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 160654536) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is COc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12.COc1c(C)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5CC(C4)O5)cc23)n1.Cc1cc(N)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C)CC4)cc23)n1.Cc1cc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)cc(N)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-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is RKWJOMDBEDUXHL-FGQSQIOCSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H26FN5O.C22H30N8.C22H27N5O2.C21H28N8.C21H25N7O/c1-16-6-5-7-20(24(16)32-4)17(2)27-25-21-12-23(26-13-22(21)18(3)28-29-25)31-9-8-30-10-11-33-15-19(30)14-31;1-12-6-15(7-21(25)22(12)24)13(2)26-23-20-9-16(4-5-19(20)14(3)27-28-23)29-10-18-8-17(29)11-30-18;1-13-7-16(23)8-19(25-13)15(3)26-21-17-9-20(24-10-18(17)14(2)27-28-21)30-11-22(4,12-30)29(5)6;1-14-6-5-7-17(21(14)28-4)15(2)24-22-18-12-20(27-8-10-29-11-9-27)23-13-19(18)16(3)25-26-22;1-13-9-16(22)10-19(24-13)15(3)25-21-17-11-20(29-7-5-28(4)6-8-29)23-12-18(17)14(2)26-27-21;1-11-4-14(22)5-19(24-11)13(3)25-21-17-7-20(23-8-18(17)12(2)26-27-21)28-9-15-6-16(10-28)29-15/h5-7,12-13,17,19H,8-11,14-15H2,1-4H3,(H,27,29);4-7,9,13,17-18H,8,10-11,25H2,1-3H3,(H,26,28);7-10,15H,11-12H2,1-6H3,(H2,23,25)(H,26,28);5-7,12-13,15H,8-11H2,1-4H3,(H,24,26);9-12,15H,5-8H2,1-4H3,(H2,22,24)(H,25,27);4-5,7-8,13,15-16H,6,9-10H2,1-3H3,(H2,22,24)(H,25,27)/t17-,19+;13-,17-,18-;3*15-;13-,15?,16?/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-(2-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 2440.08 g/mol, XLogP of 19.37, 27 rotatable bonds, 10 hydrogen bond donors, and 45 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-methoxy-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(3-amino-4-fluoro-5-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(4-amino-6-methyl-2-pyridinyl)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-methoxy-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 160654536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).