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

C53H40F3N25O3 — CID 123264147

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

1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123264147) has the molecular formula C53H40F3N25O3 and a molecular weight of 1132.07 g/mol. Its IUPAC name is 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea
• PubChem CID: 123264147
• Molecular Formula: C53H40F3N25O3
• Molecular Weight: 1132.07 g/mol
• Exact Mass: 1131.37
• IUPAC Name: 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea
• SMILES: Cc1ccc(F)c(NC(=O)Nc2cnc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccc%10nnc(N)n9%10)nc8)cc7C)cc7nnc(N)n67)cn5)cc4C)cc4nnc(N)n34)nn2)c1
• InChI: InChI=1S/C53H40F3N25O3/c1-23-7-8-31(54)34(9-23)66-53(84)70-42-22-64-47(75-71-42)40-13-27(15-45-74-78-50(59)81(40)45)30-17-33(56)36(11-25(30)3)68-52(83)69-41-21-60-37(20-61-41)39-12-26(14-44-73-77-49(58)80(39)44)29-16-32(55)35(10-24(29)2)67-51(82)65-28-18-62-46(63-19-28)38-5-4-6-43-72-76-48(57)79(38)43/h4-22H,1-3H3,(H2,57,76)(H2,58,77)(H2,59,78)(H2,65,67,82)(H2,61,68,69,83)(H2,66,70,71,84)
• InChIKey: JKKLFGOAROGDMN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 382.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.07
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?

The IUPAC name of 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123264147) is 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea.

What is the SMILES notation for 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?

The canonical SMILES for 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-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(-c9cccc%10nnc(N)n9%10)nc8)cc7C)cc7nnc(N)n67)cn5)cc4C)cc4nnc(N)n34)nn2)c1.

What is the InChIKey of 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?

The InChIKey is JKKLFGOAROGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F3N25O3/c1-23-7-8-31(54)34(9-23)66-53(84)70-42-22-64-47(75-71-42)40-13-27(15-45-74-78-50(59)81(40)45)30-17-33(56)36(11-25(30)3)68-52(83)69-41-21-60-37(20-61-41)39-12-26(14-44-73-77-49(58)80(39)44)29-16-32(55)35(10-24(29)2)67-51(82)65-28-18-62-46(63-19-28)38-5-4-6-43-72-76-48(57)79(38)43/h4-22H,1-3H3,(H2,57,76)(H2,58,77)(H2,59,78)(H2,65,67,82)(H2,61,68,69,83)(H2,66,70,71,84).

What are the key properties of 1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea?

1-[3-[3-amino-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-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-7-[4-[[5-[3-amino-7-[4-[[2-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrimidin-5-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]pyrazin-2-yl]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123264147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).