4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide

C47H39F2N13O4 — CID 166671673

About 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide (PubChem CID 166671673) has the molecular formula C47H39F2N13O4 and a molecular weight of 887.91 g/mol. Its IUPAC name is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide
• PubChem CID: 166671673
• Molecular Formula: C47H39F2N13O4
• Molecular Weight: 887.91 g/mol
• Exact Mass: 887.32
• IUPAC Name: 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide
• SMILES: CC(O)Cn1cc(-c2cnc(NCc3c(F)cc(CN(C)C(=O)c4ccc(-c5cnc(NCc6c(F)ccc7c6CCO7)n6cc(C#N)nc56)cc4)c4c3CCO4)n3cc(C#N)nc23)cn1
• InChI: InChI=1S/C47H39F2N13O4/c1-26(63)21-60-23-30(16-56-60)36-18-53-47(62-25-32(15-51)58-44(36)62)55-20-38-34-10-12-66-42(34)29(13-40(38)49)22-59(2)45(64)28-5-3-27(4-6-28)35-17-52-46(61-24-31(14-50)57-43(35)61)54-19-37-33-9-11-65-41(33)8-7-39(37)48/h3-8,13,16-18,23-26,63H,9-12,19-22H2,1-2H3,(H,52,54)(H,53,55)
• InChIKey: XJQVQALFRXDTQF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 208.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide?

The IUPAC name of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide (CID 166671673) is 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide is CC(O)Cn1cc(-c2cnc(NCc3c(F)cc(CN(C)C(=O)c4ccc(-c5cnc(NCc6c(F)ccc7c6CCO7)n6cc(C#N)nc56)cc4)c4c3CCO4)n3cc(C#N)nc23)cn1.

What is the InChIKey of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide?

The InChIKey is XJQVQALFRXDTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F2N13O4/c1-26(63)21-60-23-30(16-56-60)36-18-53-47(62-25-32(15-51)58-44(36)62)55-20-38-34-10-12-66-42(34)29(13-40(38)49)22-59(2)45(64)28-5-3-27(4-6-28)35-17-52-46(61-24-31(14-50)57-43(35)61)54-19-37-33-9-11-65-41(33)8-7-39(37)48/h3-8,13,16-18,23-26,63H,9-12,19-22H2,1-2H3,(H,52,54)(H,53,55).

What are the key properties of 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide?

4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide has a molecular weight of 887.91 g/mol, XLogP of 6.07, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-N-[[4-[[[2-cyano-8-[1-(2-hydroxypropyl)pyrazol-4-yl]imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 166671673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).