1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

C78H74F4N26O2S2+2 — CID 123713572

About 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 123713572) has the molecular formula C78H74F4N26O2S2+2 and a molecular weight of 1547.76 g/mol. Its IUPAC name is 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 123713572
• Molecular Formula: C78H74F4N26O2S2+2
• Molecular Weight: 1547.76 g/mol
• Exact Mass: 1546.59
• IUPAC Name: 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• SMILES: Cc1ncc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)[n+](Cc4ncc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)[n+](Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(C)(N)c%12ccc(F)cc%12F)cn%11)CC%10)ncnn9c8)cn7)cnn6c5)s4)cnn3c2)s1
• InChI: InChI=1S/C78H74F4N26O2S2/c1-49-84-38-67(111-49)51-28-65-71(98-17-23-101(24-18-98)74-88-34-57(35-89-74)77(3,109)54-5-9-59(79)10-6-54)103(46-95-107(65)42-51)44-69-85-39-68(112-69)52-29-66-72(99-19-25-102(26-20-99)75-90-36-58(37-91-75)78(4,110)55-7-11-60(80)12-8-55)104(47-96-108(66)43-52)48-105-40-53(31-93-105)50-27-64-70(92-45-94-106(64)41-50)97-15-21-100(22-16-97)73-86-32-56(33-87-73)76(2,83)62-14-13-61(81)30-63(62)82/h5-14,27-43,45-47,109-110H,15-26,44,48,83H2,1-4H3/q+2
• InChIKey: YGUFEPVKUJLUJX-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 279.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.76
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (CID 123713572) is 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is Cc1ncc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)[n+](Cc4ncc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)[n+](Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(C)(N)c%12ccc(F)cc%12F)cn%11)CC%10)ncnn9c8)cn7)cnn6c5)s4)cnn3c2)s1.

What is the InChIKey of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The InChIKey is YGUFEPVKUJLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74F4N26O2S2/c1-49-84-38-67(111-49)51-28-65-71(98-17-23-101(24-18-98)74-88-34-57(35-89-74)77(3,109)54-5-9-59(79)10-6-54)103(46-95-107(65)42-51)44-69-85-39-68(112-69)52-29-66-72(99-19-25-102(26-20-99)75-90-36-58(37-91-75)78(4,110)55-7-11-60(80)12-8-55)104(47-96-108(66)43-52)48-105-40-53(31-93-105)50-27-64-70(92-45-94-106(64)41-50)97-15-21-100(22-16-97)73-86-32-56(33-87-73)76(2,83)62-14-13-61(81)30-63(62)82/h5-14,27-43,45-47,109-110H,15-26,44,48,83H2,1-4H3/q+2.

What are the key properties of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 1547.76 g/mol, XLogP of 8.21, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-amino-1-(2,4-difluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]-1,3-thiazol-2-yl]methyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 123713572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).