N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine

C67H83N15O4S — CID 158135535

About N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine (PubChem CID 158135535) has the molecular formula C67H83N15O4S and a molecular weight of 1194.57 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine
• PubChem CID: 158135535
• Molecular Formula: C67H83N15O4S
• Molecular Weight: 1194.57 g/mol
• Exact Mass: 1193.65
• IUPAC Name: N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine
• SMILES: Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCS(=O)(=O)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(OC4CN(C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)c1C
• InChI: InChI=1S/C23H29N5O.C22H27N5O2S.C22H27N5O/c1-14-7-6-8-19(15(14)2)16(3)25-23-20-11-22(29-18-9-10-28(5)13-18)24-12-21(20)17(4)26-27-23;1-14-6-5-7-18(15(14)2)16(3)24-22-19-12-21(23-13-20(19)17(4)25-26-22)27-8-10-30(28,29)11-9-27;1-13-7-6-8-18(14(13)2)15(3)24-22-19-9-21(28-17-11-27(5)12-17)23-10-20(19)16(4)25-26-22/h6-8,11-12,16,18H,9-10,13H2,1-5H3,(H,25,27);5-7,12-13,16H,8-11H2,1-4H3,(H,24,26);6-10,15,17H,11-12H2,1-5H3,(H,24,26)/t16-,18+;16-;15-/m111/s1
• InChIKey: FTHLAYALWKQGCE-MOPFLHEYSA-N
• XLogP: 11.38
• TPSA: 214.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.57
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?

The IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine (CID 158135535) is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine.

What is the SMILES notation for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?

The canonical SMILES for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCS(=O)(=O)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(OC4CN(C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)c1C.

What is the InChIKey of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?

The InChIKey is FTHLAYALWKQGCE-MOPFLHEYSA-N. The full InChI is InChI=1S/C23H29N5O.C22H27N5O2S.C22H27N5O/c1-14-7-6-8-19(15(14)2)16(3)25-23-20-11-22(29-18-9-10-28(5)13-18)24-12-21(20)17(4)26-27-23;1-14-6-5-7-18(15(14)2)16(3)24-22-19-12-21(23-13-20(19)17(4)25-26-22)27-8-10-30(28,29)11-9-27;1-13-7-6-8-18(14(13)2)15(3)24-22-19-9-21(28-17-11-27(5)12-17)23-10-20(19)16(4)25-26-22/h6-8,11-12,16,18H,9-10,13H2,1-5H3,(H,25,27);5-7,12-13,16H,8-11H2,1-4H3,(H,24,26);6-10,15,17H,11-12H2,1-5H3,(H,24,26)/t16-,18+;16-;15-/m111/s1.

What are the key properties of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?

N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine has a molecular weight of 1194.57 g/mol, XLogP of 11.38, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(1-methylazetidin-3-yl)oxypyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158135535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).