3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine

C28H36Cl2N8O — CID 170708826

About 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine

3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine (PubChem CID 170708826) has the molecular formula C28H36Cl2N8O and a molecular weight of 571.56 g/mol. Its IUPAC name is 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine
• PubChem CID: 170708826
• Molecular Formula: C28H36Cl2N8O
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.24
• IUPAC Name: 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.[H]/N=C(\c1ccc(N2CC(N)(C=O)C2)nn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C23H23Cl2N7O.C5H13N/c1-13(21-16(24)8-29-9-17(21)25)6-14-2-3-18(26)15(7-14)22(27)19-4-5-20(31-30-19)32-10-23(28,11-32)12-33;1-4-6(3)5-2/h2-5,7-9,12-13,27H,6,10-11,26,28H2,1H3;4-5H2,1-3H3/b27-22-;/t13-;/m0./s1
• InChIKey: VPAMGBUNILSKPL-CGGPYKDASA-N
• XLogP: 4.20
• TPSA: 138.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine?

The IUPAC name of 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine (CID 170708826) is 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine.

What is the SMILES notation for 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine?

The canonical SMILES for 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine is CCN(C)CC.[H]/N=C(\c1ccc(N2CC(N)(C=O)C2)nn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine?

The InChIKey is VPAMGBUNILSKPL-CGGPYKDASA-N. The full InChI is InChI=1S/C23H23Cl2N7O.C5H13N/c1-13(21-16(24)8-29-9-17(21)25)6-14-2-3-18(26)15(7-14)22(27)19-4-5-20(31-30-19)32-10-23(28,11-32)12-33;1-4-6(3)5-2/h2-5,7-9,12-13,27H,6,10-11,26,28H2,1H3;4-5H2,1-3H3/b27-22-;/t13-;/m0./s1.

What are the key properties of 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine?

3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine has a molecular weight of 571.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[6-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]pyridazin-3-yl]azetidine-3-carbaldehyde;N-ethyl-N-methylethanamine is sourced from PubChem (CID 170708826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).