4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide

C53H48FN17O2 — CID 123843477

IUPAC4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(N4CCN(c5ncc(Cc6cccc(Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(O)c%12ccc(F)cc%12)cn%11)CC%10)ncnn9c8)cn7)c6)cn5)CC4)ncnn3c2)cc1
InChIInChI=1S/C53H48FN17O2/c54-45-10-8-39(9-11-45)48(72)43-26-58-53(59-27-43)68-18-14-66(15-19-68)51-47-23-42(32-71(47)64-34-61-51)44-28-62-69(30-44)29-36-3-1-2-35(20-36)21-37-24-56-52(57-25-37)67-16-12-65(13-17-67)50-46-22-41(31-70(46)63-33-60-50)38-4-6-40(7-5-38)49(55)73/h1-11,20,22-28,30-34,48,72H,12-19,21,29H2,(H2,55,73)
InChIKeyYJPJONGBWBTWBT-UHFFFAOYSA-N
MW974.08 g/mol
LogP5.49
Rot. Bonds13

About 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide

4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide (PubChem CID 123843477) has the molecular formula C53H48FN17O2 and a molecular weight of 974.08 g/mol. Its IUPAC name is 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
PubChem CID123843477
Molecular FormulaC53H48FN17O2
Molecular Weight974.08 g/mol
Exact Mass973.42
IUPAC Name4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(N4CCN(c5ncc(Cc6cccc(Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(O)c%12ccc(F)cc%12)cn%11)CC%10)ncnn9c8)cn7)c6)cn5)CC4)ncnn3c2)cc1
InChIInChI=1S/C53H48FN17O2/c54-45-10-8-39(9-11-45)48(72)43-26-58-53(59-27-43)68-18-14-66(15-19-68)51-47-23-42(32-71(47)64-34-61-51)44-28-62-69(30-44)29-36-3-1-2-35(20-36)21-37-24-56-52(57-25-37)67-16-12-65(13-17-67)50-46-22-41(31-70(46)63-33-60-50)38-4-6-40(7-5-38)49(55)73/h1-11,20,22-28,30-34,48,72H,12-19,21,29H2,(H2,55,73)
InChIKeyYJPJONGBWBTWBT-UHFFFAOYSA-N
XLogP5.49
TPSA206.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.08
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide with MolForge

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Related Compounds

2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71557629
(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032867
(R)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032868
US9862707, Example 27
CID 118393863
US9862707, Example 29
CID 118394050
US9862707, Example 3
CID 118408743
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122604099
US10336761, Example 185
CID 135262329
N1-[2-(4-ethylphenyl)-2-hydroxy-1,1-dimethylethyl]-2-fluoro-4-[6-(1-trityl-1H-4-pyrazolyl)-imidazo[1,2-a]pyridin-3-yl] benzamide
CID 23537713
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71559322
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydro-pyrazino[1,2-a]indol-1(2H)-one
CID 71559323

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide (CID 123843477) is 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide is NC(=O)c1ccc(-c2cc3c(N4CCN(c5ncc(Cc6cccc(Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(O)c%12ccc(F)cc%12)cn%11)CC%10)ncnn9c8)cn7)c6)cn5)CC4)ncnn3c2)cc1.
What is the InChIKey of 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide?
The InChIKey is YJPJONGBWBTWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48FN17O2/c54-45-10-8-39(9-11-45)48(72)43-26-58-53(59-27-43)68-18-14-66(15-19-68)51-47-23-42(32-71(47)64-34-61-51)44-28-62-69(30-44)29-36-3-1-2-35(20-36)21-37-24-56-52(57-25-37)67-16-12-65(13-17-67)50-46-22-41(31-70(46)63-33-60-50)38-4-6-40(7-5-38)49(55)73/h1-11,20,22-28,30-34,48,72H,12-19,21,29H2,(H2,55,73).
What are the key properties of 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide?
4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide has a molecular weight of 974.08 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 123843477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).