1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea

C53H40F3N25O3 — CID 123875224

IUPAC1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nn5)cc4C)cc4nnc(N)n34)cn2)c1
InChIInChI=1S/C53H40F3N25O3/c1-23-6-8-33(54)36(11-23)63-51(82)66-41-9-7-26(19-60-41)40-15-27(16-43-71-75-49(59)81(40)43)30-17-34(55)38(12-24(30)2)65-53(84)68-50-62-20-39(69-76-50)32-14-28(22-80-45(32)47(58)73-78-80)31-18-35(56)37(13-25(31)3)64-52(83)67-42-21-61-48(74-70-42)29-5-4-10-79-44(29)46(57)72-77-79/h4-22H,57-58H2,1-3H3,(H2,59,75)(H2,60,63,66,82)(H2,64,67,70,83)(H2,62,65,68,76,84)
InChIKeyAHGUKLKTRMMKNS-UHFFFAOYSA-N
MW1132.07 g/mol
LogP7.94
Rot. Bonds11

About 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea

1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123875224) has the molecular formula C53H40F3N25O3 and a molecular weight of 1132.07 g/mol. Its IUPAC name is 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123875224
Molecular FormulaC53H40F3N25O3
Molecular Weight1132.07 g/mol
Exact Mass1131.37
IUPAC Name1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nn5)cc4C)cc4nnc(N)n34)cn2)c1
InChIInChI=1S/C53H40F3N25O3/c1-23-6-8-33(54)36(11-23)63-51(82)66-41-9-7-26(19-60-41)40-15-27(16-43-71-75-49(59)81(40)43)30-17-34(55)38(12-24(30)2)65-53(84)68-50-62-20-39(69-76-50)32-14-28(22-80-45(32)47(58)73-78-80)31-18-35(56)37(13-25(31)3)64-52(83)67-42-21-61-48(74-70-42)29-5-4-10-79-44(29)46(57)72-77-79/h4-22H,57-58H2,1-3H3,(H2,59,75)(H2,60,63,66,82)(H2,64,67,70,83)(H2,62,65,68,76,84)
InChIKeyAHGUKLKTRMMKNS-UHFFFAOYSA-N
XLogP7.94
TPSA382.25 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001132.07
LogP ≤ 57.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

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Related Compounds

(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087
7-[2,6-difluoro-4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837301
1-[1-Methyl-5-[(imidazo[1,2-a]pyrazine-5-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605046
1-[1-Methyl-5-[(imidazo[1,2-a]pyrazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605048
1-[1-Methyl-5-[(imidazo[1,2-b]pyridazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605222
1-[5-(2-Imidazo[1,2-a]pyridin-3-ylethynyl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 71605224
6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
CID 122667312
6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
CID 122667313
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[8-(cyclopropylamino)imidazo[1,2-a]pyrazin-5-yl]-3-methylphenyl]urea
CID 142727681
1-[3-[7-[6-[4-(Dimethylamino)piperidin-1-yl]pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163413
1-[3-[7-[6-[(1-Methylpiperidin-4-yl)amino]pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68170085
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea (CID 123875224) is 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nn5)cc4C)cc4nnc(N)n34)cn2)c1.
What is the InChIKey of 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is AHGUKLKTRMMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F3N25O3/c1-23-6-8-33(54)36(11-23)63-51(82)66-41-9-7-26(19-60-41)40-15-27(16-43-71-75-49(59)81(40)43)30-17-34(55)38(12-24(30)2)65-53(84)68-50-62-20-39(69-76-50)32-14-28(22-80-45(32)47(58)73-78-80)31-18-35(56)37(13-25(31)3)64-52(83)67-42-21-61-48(74-70-42)29-5-4-10-79-44(29)46(57)72-77-79/h4-22H,57-58H2,1-3H3,(H2,59,75)(H2,60,63,66,82)(H2,64,67,70,83)(H2,62,65,68,76,84).
What are the key properties of 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 1132.07 g/mol, XLogP of 7.94, 11 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-7-[4-[[6-[3-amino-6-[4-[[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123875224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).