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

C53H40F3N25O3 — CID 123148779

IUPAC1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-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)Nc8cnc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1
InChIInChI=1S/C53H40F3N25O3/c1-23-6-7-34(54)37(9-23)66-53(84)70-42-20-64-50(75-71-42)33-13-27(22-81-45(33)48(59)74-78-81)31-15-36(56)39(11-25(31)3)68-52(83)69-41-19-60-40(18-61-41)32-12-26(21-80-44(32)47(58)73-77-80)30-14-35(55)38(10-24(30)2)67-51(82)65-28-16-62-49(63-17-28)29-5-4-8-79-43(29)46(57)72-76-79/h4-22H,57-59H2,1-3H3,(H2,65,67,82)(H2,61,68,69,83)(H2,66,70,71,84)
InChIKeyHUYPMFFRROSUHY-UHFFFAOYSA-N
MW1132.07 g/mol
LogP7.94
Rot. Bonds11

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

1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123148779) has the molecular formula C53H40F3N25O3 and a molecular weight of 1132.07 g/mol. Its IUPAC name is 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123148779
Molecular FormulaC53H40F3N25O3
Molecular Weight1132.07 g/mol
Exact Mass1131.37
IUPAC Name1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-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)Nc8cnc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1
InChIInChI=1S/C53H40F3N25O3/c1-23-6-7-34(54)37(9-23)66-53(84)70-42-20-64-50(75-71-42)33-13-27(22-81-45(33)48(59)74-78-81)31-15-36(56)39(11-25(31)3)68-52(83)69-41-19-60-40(18-61-41)32-12-26(21-80-44(32)47(58)73-77-80)30-14-35(55)38(10-24(30)2)67-51(82)65-28-16-62-49(63-17-28)29-5-4-8-79-43(29)46(57)72-76-79/h4-22H,57-59H2,1-3H3,(H2,65,67,82)(H2,61,68,69,83)(H2,66,70,71,84)
InChIKeyHUYPMFFRROSUHY-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-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123148779) is 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-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)Nc8cnc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1.
What is the InChIKey of 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is HUYPMFFRROSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F3N25O3/c1-23-6-7-34(54)37(9-23)66-53(84)70-42-20-64-50(75-71-42)33-13-27(22-81-45(33)48(59)74-78-81)31-15-36(56)39(11-25(31)3)68-52(83)69-41-19-60-40(18-61-41)32-12-26(21-80-44(32)47(58)73-77-80)30-14-35(55)38(10-24(30)2)67-51(82)65-28-16-62-49(63-17-28)29-5-4-8-79-43(29)46(57)72-76-79/h4-22H,57-59H2,1-3H3,(H2,65,67,82)(H2,61,68,69,83)(H2,66,70,71,84).
What are the key properties of 1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?
1-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-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-[3-[3-amino-6-[4-[[5-[3-amino-6-[4-[[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123148779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).