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

C54H41F3N24O3 — CID 123896121

IUPAC1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccc%10nnc(N)n9%10)cn8)cc7C)cc7nnc(N)n67)nn5)cc4C)cc4nnc(N)n34)nc2)c1
InChIInChI=1S/C54H41F3N24O3/c1-24-7-8-33(55)37(11-24)66-52(82)65-30-22-61-47(62-23-30)42-15-28(17-46-75-78-50(60)81(42)46)32-19-34(56)38(12-26(32)3)67-53(83)69-43-10-9-36(71-72-43)41-14-27(16-45-74-77-49(59)80(41)45)31-18-35(57)39(13-25(31)2)68-54(84)70-51-63-20-29(21-64-51)40-5-4-6-44-73-76-48(58)79(40)44/h4-23H,1-3H3,(H2,58,76)(H2,59,77)(H2,60,78)(H2,65,66,82)(H2,67,69,72,83)(H2,63,64,68,70,84)
InChIKeyZMEVWGLVPSGFAZ-UHFFFAOYSA-N
MW1131.08 g/mol
LogP8.54
Rot. Bonds11

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

1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123896121) has the molecular formula C54H41F3N24O3 and a molecular weight of 1131.08 g/mol. Its IUPAC name is 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123896121
Molecular FormulaC54H41F3N24O3
Molecular Weight1131.08 g/mol
Exact Mass1130.37
IUPAC Name1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccc%10nnc(N)n9%10)cn8)cc7C)cc7nnc(N)n67)nn5)cc4C)cc4nnc(N)n34)nc2)c1
InChIInChI=1S/C54H41F3N24O3/c1-24-7-8-33(55)37(11-24)66-52(82)65-30-22-61-47(62-23-30)42-15-28(17-46-75-78-50(60)81(42)46)32-19-34(56)38(12-26(32)3)67-53(83)69-43-10-9-36(71-72-43)41-14-27(16-45-74-77-49(59)80(41)45)31-18-35(57)39(13-25(31)2)68-54(84)70-51-63-20-29(21-64-51)40-5-4-6-44-73-76-48(58)79(40)44/h4-23H,1-3H3,(H2,58,76)(H2,59,77)(H2,60,78)(H2,65,66,82)(H2,67,69,72,83)(H2,63,64,68,70,84)
InChIKeyZMEVWGLVPSGFAZ-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-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-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
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401
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
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706815
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
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-[(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
N-(6-(1-(1-((1H-pyrazol-5-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118539006

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123896121) is 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccc%10nnc(N)n9%10)cn8)cc7C)cc7nnc(N)n67)nn5)cc4C)cc4nnc(N)n34)nc2)c1.
What is the InChIKey of 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is ZMEVWGLVPSGFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41F3N24O3/c1-24-7-8-33(55)37(11-24)66-52(82)65-30-22-61-47(62-23-30)42-15-28(17-46-75-78-50(60)81(42)46)32-19-34(56)38(12-26(32)3)67-53(83)69-43-10-9-36(71-72-43)41-14-27(16-45-74-77-49(59)80(41)45)31-18-35(57)39(13-25(31)2)68-54(84)70-51-63-20-29(21-64-51)40-5-4-6-44-73-76-48(58)79(40)44/h4-23H,1-3H3,(H2,58,76)(H2,59,77)(H2,60,78)(H2,65,66,82)(H2,67,69,72,83)(H2,63,64,68,70,84).
What are the key properties of 1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea?
1-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-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-[2-[3-amino-7-[4-[[6-[3-amino-7-[4-[[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyridazin-3-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123896121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).