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

C55H42F3N23O3 — CID 123991299

IUPAC1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cc7nnc(N)n67)cn5)cc4C)cc4nnc(N)n34)nc2)c1
InChIInChI=1S/C55H42F3N23O3/c1-25-6-9-35(56)39(13-25)66-53(82)65-31-8-10-38(62-23-31)44-17-30(19-47-73-76-51(61)81(44)47)34-21-36(57)40(14-27(34)3)67-54(83)69-45-11-7-28(22-63-45)43-16-29(18-46-72-75-50(60)80(43)46)33-20-37(58)41(15-26(33)2)68-55(84)70-52-64-24-42(71-77-52)32-5-4-12-79-48(32)49(59)74-78-79/h4-24H,59H2,1-3H3,(H2,60,75)(H2,61,76)(H2,65,66,82)(H2,63,67,69,83)(H2,64,68,70,77,84)
InChIKeyHPZKYFNUJRUOMJ-UHFFFAOYSA-N
MW1130.09 g/mol
LogP9.15
Rot. Bonds11

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

1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123991299) has the molecular formula C55H42F3N23O3 and a molecular weight of 1130.09 g/mol. Its IUPAC name is 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123991299
Molecular FormulaC55H42F3N23O3
Molecular Weight1130.09 g/mol
Exact Mass1129.38
IUPAC Name1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cc7nnc(N)n67)cn5)cc4C)cc4nnc(N)n34)nc2)c1
InChIInChI=1S/C55H42F3N23O3/c1-25-6-9-35(56)39(13-25)66-53(82)65-31-8-10-38(62-23-31)44-17-30(19-47-73-76-51(61)81(44)47)34-21-36(57)40(14-27(34)3)67-54(83)69-45-11-7-28(22-63-45)43-16-29(18-46-72-75-50(60)80(43)46)33-20-37(58)41(15-26(33)2)68-55(84)70-52-64-24-42(71-77-52)32-5-4-12-79-48(32)49(59)74-78-79/h4-24H,59H2,1-3H3,(H2,60,75)(H2,61,76)(H2,65,66,82)(H2,63,67,69,83)(H2,64,68,70,77,84)
InChIKeyHPZKYFNUJRUOMJ-UHFFFAOYSA-N
XLogP9.15
TPSA356.47 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.09
LogP ≤ 59.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-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-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea (CID 123991299) is 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cc(-c7cc(F)c(NC(=O)Nc8ncc(-c9cccn%10nnc(N)c9%10)nn8)cc7C)cc7nnc(N)n67)cn5)cc4C)cc4nnc(N)n34)nc2)c1.
What is the InChIKey of 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is HPZKYFNUJRUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42F3N23O3/c1-25-6-9-35(56)39(13-25)66-53(82)65-31-8-10-38(62-23-31)44-17-30(19-47-73-76-51(61)81(44)47)34-21-36(57)40(14-27(34)3)67-54(83)69-45-11-7-28(22-63-45)43-16-29(18-46-72-75-50(60)80(43)46)33-20-37(58)41(15-26(33)2)68-55(84)70-52-64-24-42(71-77-52)32-5-4-12-79-48(32)49(59)74-78-79/h4-24H,59H2,1-3H3,(H2,60,75)(H2,61,76)(H2,65,66,82)(H2,63,67,69,83)(H2,64,68,70,77,84).
What are the key properties of 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 1130.09 g/mol, XLogP of 9.15, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-amino-7-[4-[[5-[3-amino-7-[4-[[6-(3-aminotriazolo[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).