3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine

C40H42F2N14S2 — CID 70927369

About 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine

3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine (PubChem CID 70927369) has the molecular formula C40H42F2N14S2 and a molecular weight of 821.00 g/mol. Its IUPAC name is 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine
• PubChem CID: 70927369
• Molecular Formula: C40H42F2N14S2
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.31
• IUPAC Name: 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine
• SMILES: Cc1cc(Nc2nc(C(SCCCN(C)n3nc(Nc4nc(C(SCCN)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C40H42F2N14S2/c1-25-23-33(49-48-25)44-37-31-7-4-19-54(31)51-39(46-37)35(27-9-13-29(41)14-10-27)57-21-6-18-53(3)56-26(2)24-34(50-56)45-38-32-8-5-20-55(32)52-40(47-38)36(58-22-17-43)28-11-15-30(42)16-12-28/h4-5,7-16,19-20,23-24,35-36H,6,17-18,21-22,43H2,1-3H3,(H,45,47,50,52)(H2,44,46,48,49,51)
• InChIKey: DXNCZKPXVSHACC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine?

The IUPAC name of 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine (CID 70927369) is 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine.

What is the SMILES notation for 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine?

The canonical SMILES for 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine is Cc1cc(Nc2nc(C(SCCCN(C)n3nc(Nc4nc(C(SCCN)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1.

What is the InChIKey of 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine?

The InChIKey is DXNCZKPXVSHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N14S2/c1-25-23-33(49-48-25)44-37-31-7-4-19-54(31)51-39(46-37)35(27-9-13-29(41)14-10-27)57-21-6-18-53(3)56-26(2)24-34(50-56)45-38-32-8-5-20-55(32)52-40(47-38)36(58-22-17-43)28-11-15-30(42)16-12-28/h4-5,7-16,19-20,23-24,35-36H,6,17-18,21-22,43H2,1-3H3,(H,45,47,50,52)(H2,44,46,48,49,51).

What are the key properties of 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine?

3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine has a molecular weight of 821.00 g/mol, XLogP of 7.34, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[2-aminoethylsulfanyl-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-N-[3-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]sulfanylpropyl]-1-N,5-dimethylpyrazole-1,3-diamine is sourced from PubChem (CID 70927369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).