5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid

C43H31F2N13O5 — CID 167055506

About 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid

5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 167055506) has the molecular formula C43H31F2N13O5 and a molecular weight of 847.80 g/mol. Its IUPAC name is 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 167055506
• Molecular Formula: C43H31F2N13O5
• Molecular Weight: 847.80 g/mol
• Exact Mass: 847.25
• IUPAC Name: 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)cc1-c1cnc(NCc2c(F)ccc3c2CC(C2Cc4c(ccc(F)c4CNc4ncc(-c5cccn(C)c5=O)c5nc(C#N)cn45)O2)O3)n2cc(C#N)nc12
• InChI: InChI=1S/C43H31F2N13O5/c1-55-9-3-4-23(40(55)59)28-17-50-42(57-19-21(13-46)52-38(28)57)48-15-26-24-10-36(62-34(24)7-5-30(26)44)37-11-25-27(31(45)6-8-35(25)63-37)16-49-43-51-18-29(39-53-22(14-47)20-58(39)43)33-12-32(41(60)61)54-56(33)2/h3-9,12,17-20,36-37H,10-11,15-16H2,1-2H3,(H,48,50)(H,49,51)(H,60,61)
• InChIKey: JQXRBBRGTQBMMB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 227.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.80
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (CID 167055506) is 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cnc(NCc2c(F)ccc3c2CC(C2Cc4c(ccc(F)c4CNc4ncc(-c5cccn(C)c5=O)c5nc(C#N)cn45)O2)O3)n2cc(C#N)nc12.

What is the InChIKey of 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?

The InChIKey is JQXRBBRGTQBMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31F2N13O5/c1-55-9-3-4-23(40(55)59)28-17-50-42(57-19-21(13-46)52-38(28)57)48-15-26-24-10-36(62-34(24)7-5-30(26)44)37-11-25-27(31(45)6-8-35(25)63-37)16-49-43-51-18-29(39-53-22(14-47)20-58(39)43)33-12-32(41(60)61)54-56(33)2/h3-9,12,17-20,36-37H,10-11,15-16H2,1-2H3,(H,48,50)(H,49,51)(H,60,61).

What are the key properties of 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?

5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 847.80 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-cyano-5-[[2-[4-[[[2-cyano-8-(1-methyl-2-oxo-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167055506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).