5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

C51H44F4N12O2 — CID 171794266

About 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 171794266) has the molecular formula C51H44F4N12O2 and a molecular weight of 932.99 g/mol. Its IUPAC name is 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 171794266
• Molecular Formula: C51H44F4N12O2
• Molecular Weight: 932.99 g/mol
• Exact Mass: 932.36
• IUPAC Name: 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)cc(CN(C)Cc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C#N)nc45)c(F)c3F)c3c2CCO3)n2cc(C#N)nc12
• InChI: InChI=1S/C51H44F4N12O2/c1-28-15-29(23-64(2)3)5-7-34(28)40-21-60-51(66-26-32(17-56)62-48(40)66)59-20-39-37-12-14-69-47(37)31(16-43(39)53)25-65(4)24-30-6-8-36(46(55)45(30)54)41-22-61-50(67-27-33(18-57)63-49(41)67)58-19-38-35-11-13-68-44(35)10-9-42(38)52/h5-10,15-16,21-22,26-27H,11-14,19-20,23-25H2,1-4H3,(H,58,61)(H,59,60)
• InChIKey: CSSNXASSFGKWQJ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 156.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.99
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 171794266) is 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)cc(CN(C)Cc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C#N)nc45)c(F)c3F)c3c2CCO3)n2cc(C#N)nc12.

What is the InChIKey of 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is CSSNXASSFGKWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44F4N12O2/c1-28-15-29(23-64(2)3)5-7-34(28)40-21-60-51(66-26-32(17-56)62-48(40)66)59-20-39-37-12-14-69-47(37)31(16-43(39)53)25-65(4)24-30-6-8-36(46(55)45(30)54)41-22-61-50(67-27-33(18-57)63-49(41)67)58-19-38-35-11-13-68-44(35)10-9-42(38)52/h5-10,15-16,21-22,26-27H,11-14,19-20,23-25H2,1-4H3,(H,58,61)(H,59,60).

What are the key properties of 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile?

5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 932.99 g/mol, XLogP of 8.50, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[[[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2,3-difluorophenyl]methyl-methylamino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]-8-[4-[(dimethylamino)methyl]-2-methylphenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171794266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).