3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid

C70H47F3N16O5 — CID 166671656

IUPAC3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
SMILESCc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)ccc(-c2cc(F)c(CNc3ncc(-c4ccc(Cc5cc(F)c(CNc6ncc(-c7cccc(C(=O)O)c7)c7nc(C#N)cn67)c6c5OCC6)cc4)c4nc(C#N)cn34)c3c2OCC3)c1C#N
InChIInChI=1S/C70H47F3N16O5/c1-36-45(57-32-83-70(89-35-44(25-76)86-66(57)89)80-29-54-47-13-16-92-61(47)12-11-58(54)71)9-10-46(51(36)26-77)50-22-60(73)56(49-15-18-94-63(49)50)31-82-68-78-27-52(64-84-42(23-74)33-87(64)68)38-7-5-37(6-8-38)19-41-21-59(72)55(48-14-17-93-62(41)48)30-81-69-79-28-53(65-85-43(24-75)34-88(65)69)39-3-2-4-40(20-39)67(90)91/h2-12,20-22,27-28,32-35H,13-19,29-31H2,1H3,(H,78,82)(H,79,81)(H,80,83)(H,90,91)
InChIKeyQLJKZARHBNDKJL-UHFFFAOYSA-N
MW1249.25 g/mol
LogP11.63
Rot. Bonds16

About 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid

3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (PubChem CID 166671656) has the molecular formula C70H47F3N16O5 and a molecular weight of 1249.25 g/mol. Its IUPAC name is 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
PubChem CID166671656
Molecular FormulaC70H47F3N16O5
Molecular Weight1249.25 g/mol
Exact Mass1248.39
IUPAC Name3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
SMILESCc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)ccc(-c2cc(F)c(CNc3ncc(-c4ccc(Cc5cc(F)c(CNc6ncc(-c7cccc(C(=O)O)c7)c7nc(C#N)cn67)c6c5OCC6)cc4)c4nc(C#N)cn34)c3c2OCC3)c1C#N
InChIInChI=1S/C70H47F3N16O5/c1-36-45(57-32-83-70(89-35-44(25-76)86-66(57)89)80-29-54-47-13-16-92-61(47)12-11-58(54)71)9-10-46(51(36)26-77)50-22-60(73)56(49-15-18-94-63(49)50)31-82-68-78-27-52(64-84-42(23-74)33-87(64)68)38-7-5-37(6-8-38)19-41-21-59(72)55(48-14-17-93-62(41)48)30-81-69-79-28-53(65-85-43(24-75)34-88(65)69)39-3-2-4-40(20-39)67(90)91/h2-12,20-22,27-28,32-35H,13-19,29-31H2,1H3,(H,78,82)(H,79,81)(H,80,83)(H,90,91)
InChIKeyQLJKZARHBNDKJL-UHFFFAOYSA-N
XLogP11.63
TPSA286.81 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.25
LogP ≤ 511.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
The IUPAC name of 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (CID 166671656) is 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid.
What is the SMILES notation for 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
The canonical SMILES for 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)ccc(-c2cc(F)c(CNc3ncc(-c4ccc(Cc5cc(F)c(CNc6ncc(-c7cccc(C(=O)O)c7)c7nc(C#N)cn67)c6c5OCC6)cc4)c4nc(C#N)cn34)c3c2OCC3)c1C#N.
What is the InChIKey of 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
The InChIKey is QLJKZARHBNDKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47F3N16O5/c1-36-45(57-32-83-70(89-35-44(25-76)86-66(57)89)80-29-54-47-13-16-92-61(47)12-11-58(54)71)9-10-46(51(36)26-77)50-22-60(73)56(49-15-18-94-63(49)50)31-82-68-78-27-52(64-84-42(23-74)33-87(64)68)38-7-5-37(6-8-38)19-41-21-59(72)55(48-14-17-93-62(41)48)30-81-69-79-28-53(65-85-43(24-75)34-88(65)69)39-3-2-4-40(20-39)67(90)91/h2-12,20-22,27-28,32-35H,13-19,29-31H2,1H3,(H,78,82)(H,79,81)(H,80,83)(H,90,91).
What are the key properties of 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid has a molecular weight of 1249.25 g/mol, XLogP of 11.63, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is sourced from PubChem (CID 166671656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).