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

C52H39F3N26O3 — CID 123498983

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

1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123498983) has the molecular formula C52H39F3N26O3 and a molecular weight of 1133.06 g/mol. Its IUPAC name is 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
• PubChem CID: 123498983
• Molecular Formula: C52H39F3N26O3
• Molecular Weight: 1133.06 g/mol
• Exact Mass: 1132.37
• IUPAC Name: 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ncc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccc%10nnc(N)n9%10)cn8)cc7C)cc7nnc(N)n67)nn5)cc4C)cc4nnc(N)n34)nn2)c1
• InChI: InChI=1S/C52H39F3N26O3/c1-22-7-8-29(53)32(9-22)63-52(84)68-49-62-19-36(69-78-49)38-12-25(14-43-72-76-47(57)80(38)43)27-16-30(54)34(10-23(27)2)65-51(83)67-41-21-61-45(74-70-41)39-13-26(15-44-73-77-48(58)81(39)44)28-17-31(55)33(11-24(28)3)64-50(82)66-40-20-59-35(18-60-40)37-5-4-6-42-71-75-46(56)79(37)42/h4-21H,1-3H3,(H2,56,75)(H2,57,76)(H2,58,77)(H2,60,64,66,82)(H2,65,67,70,83)(H2,62,63,68,78,84)
• InChIKey: DQPIGPYUOHNZLD-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 395.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1133.06
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123498983) is 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea.

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

The canonical SMILES for 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ncc(-c3cc(-c4cc(F)c(NC(=O)Nc5cnc(-c6cc(-c7cc(F)c(NC(=O)Nc8cnc(-c9cccc%10nnc(N)n9%10)cn8)cc7C)cc7nnc(N)n67)nn5)cc4C)cc4nnc(N)n34)nn2)c1.

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

The InChIKey is DQPIGPYUOHNZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F3N26O3/c1-22-7-8-29(53)32(9-22)63-52(84)68-49-62-19-36(69-78-49)38-12-25(14-43-72-76-47(57)80(38)43)27-16-30(54)34(10-23(27)2)65-51(83)67-41-21-61-45(74-70-41)39-13-26(15-44-73-77-48(58)81(39)44)28-17-31(55)33(11-24(28)3)64-50(82)66-40-20-59-35(18-60-40)37-5-4-6-42-71-75-46(56)79(37)42/h4-21H,1-3H3,(H2,56,75)(H2,57,76)(H2,58,77)(H2,60,64,66,82)(H2,65,67,70,83)(H2,62,63,68,78,84).

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

1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 1133.06 g/mol, XLogP of 7.33, 11 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-amino-7-[4-[[3-[3-amino-7-[4-[[5-(3-amino-[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]carbamoylamino]-5-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123498983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).