1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea

C54H41F3N24O3 — CID 123963859

IUPAC1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1
InChIInChI=1S/C54H41F3N24O3/c1-24-6-7-35(55)39(11-24)66-54(84)70-44-21-61-42(20-62-44)33-14-27(22-80-46(33)49(59)74-77-80)31-16-36(56)40(12-25(31)2)67-52(82)65-29-18-63-51(64-19-29)34-15-28(23-81-47(34)50(60)75-78-81)32-17-37(57)41(13-26(32)3)68-53(83)69-43-9-8-38(71-72-43)30-5-4-10-79-45(30)48(58)73-76-79/h4-23H,58-60H2,1-3H3,(H2,65,67,82)(H2,62,66,70,84)(H2,68,69,72,83)
InChIKeyCRYZHZRLBIRMNG-UHFFFAOYSA-N
MW1131.08 g/mol
LogP8.54
Rot. Bonds11

About 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea

1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123963859) has the molecular formula C54H41F3N24O3 and a molecular weight of 1131.08 g/mol. Its IUPAC name is 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123963859
Molecular FormulaC54H41F3N24O3
Molecular Weight1131.08 g/mol
Exact Mass1130.37
IUPAC Name1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1
InChIInChI=1S/C54H41F3N24O3/c1-24-6-7-35(55)39(11-24)66-54(84)70-44-21-61-42(20-62-44)33-14-27(22-80-46(33)49(59)74-77-80)31-16-36(56)40(12-25(31)2)67-52(82)65-29-18-63-51(64-19-29)34-15-28(23-81-47(34)50(60)75-78-81)32-17-37(57)41(13-26(32)3)68-53(83)69-43-9-8-38(71-72-43)30-5-4-10-79-45(30)48(58)73-76-79/h4-23H,58-60H2,1-3H3,(H2,65,67,82)(H2,62,66,70,84)(H2,68,69,72,83)
InChIKeyCRYZHZRLBIRMNG-UHFFFAOYSA-N
XLogP8.54
TPSA369.36 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.08
LogP ≤ 58.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

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

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Related Compounds

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7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
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7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
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7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
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CID 49836968
(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
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7-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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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
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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
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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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123963859) is 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1.
What is the InChIKey of 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is CRYZHZRLBIRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41F3N24O3/c1-24-6-7-35(55)39(11-24)66-54(84)70-44-21-61-42(20-62-44)33-14-27(22-80-46(33)49(59)74-77-80)31-16-36(56)40(12-25(31)2)67-52(82)65-29-18-63-51(64-19-29)34-15-28(23-81-47(34)50(60)75-78-81)32-17-37(57)41(13-26(32)3)68-53(83)69-43-9-8-38(71-72-43)30-5-4-10-79-45(30)48(58)73-76-79/h4-23H,58-60H2,1-3H3,(H2,65,67,82)(H2,62,66,70,84)(H2,68,69,72,83).
What are the key properties of 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 1131.08 g/mol, XLogP of 8.54, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-6-[4-[[2-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123963859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).