4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine

C45H48F3N13OS — CID 170268741

About 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine

4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine (PubChem CID 170268741) has the molecular formula C45H48F3N13OS and a molecular weight of 876.03 g/mol. Its IUPAC name is 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine
• PubChem CID: 170268741
• Molecular Formula: C45H48F3N13OS
• Molecular Weight: 876.03 g/mol
• Exact Mass: 875.38
• IUPAC Name: 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine
• SMILES: CNCc1ccccc1-c1csc([C@H](Nc2nncc3cnc(N4CCOCC4)cc23)Nc2nnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c3cc(N4CCNCC4)ncc23)c1
• InChI: InChI=1S/C45H48F3N13OS/c1-27-32(9-6-10-37(27)45(46,47)48)28(2)54-42-35-21-40(60-13-11-50-12-14-60)52-25-36(35)43(59-58-42)56-44(38-19-30(26-63-38)33-8-5-4-7-29(33)22-49-3)55-41-34-20-39(61-15-17-62-18-16-61)51-23-31(34)24-53-57-41/h4-10,19-21,23-26,28,44,49-50H,11-18,22H2,1-3H3,(H,54,58)(H,55,57)(H,56,59)/t28-,44-/m1/s1
• InChIKey: FHDBVJZOGBKJAI-KNTLSSDESA-N
• XLogP: 7.78
• TPSA: 153.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.03
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine?

The IUPAC name of 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine (CID 170268741) is 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine.

What is the SMILES notation for 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine?

The canonical SMILES for 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine is CNCc1ccccc1-c1csc([C@H](Nc2nncc3cnc(N4CCOCC4)cc23)Nc2nnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c3cc(N4CCNCC4)ncc23)c1.

What is the InChIKey of 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine?

The InChIKey is FHDBVJZOGBKJAI-KNTLSSDESA-N. The full InChI is InChI=1S/C45H48F3N13OS/c1-27-32(9-6-10-37(27)45(46,47)48)28(2)54-42-35-21-40(60-13-11-50-12-14-60)52-25-36(35)43(59-58-42)56-44(38-19-30(26-63-38)33-8-5-4-7-29(33)22-49-3)55-41-34-20-39(61-15-17-62-18-16-61)51-23-31(34)24-53-57-41/h4-10,19-21,23-26,28,44,49-50H,11-18,22H2,1-3H3,(H,54,58)(H,55,57)(H,56,59)/t28-,44-/m1/s1.

What are the key properties of 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine?

4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine has a molecular weight of 876.03 g/mol, XLogP of 7.78, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(R)-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-[(7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]methyl]-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazine-1,4-diamine is sourced from PubChem (CID 170268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).