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

C23H16FN5O3 — CID 155787984

IUPAC3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccc(C(=O)O)c3)c2n1
InChIInChI=1S/C23H16FN5O3/c24-19-4-5-20-16(6-7-32-20)18(19)11-27-23-26-10-17(21-28-15(9-25)12-29(21)23)13-2-1-3-14(8-13)22(30)31/h1-5,8,10,12H,6-7,11H2,(H,26,27)(H,30,31)
InChIKeyYKIGHQQQYYRANS-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.65
Rot. Bonds5

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

3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (PubChem CID 155787984) has the molecular formula C23H16FN5O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-[2-cyano-5-[(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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
PubChem CID155787984
Molecular FormulaC23H16FN5O3
Molecular Weight429.41 g/mol
Exact Mass429.12
IUPAC Name3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
SMILESN#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccc(C(=O)O)c3)c2n1
InChIInChI=1S/C23H16FN5O3/c24-19-4-5-20-16(6-7-32-20)18(19)11-27-23-26-10-17(21-28-15(9-25)12-29(21)23)13-2-1-3-14(8-13)22(30)31/h1-5,8,10,12H,6-7,11H2,(H,26,27)(H,30,31)
InChIKeyYKIGHQQQYYRANS-UHFFFAOYSA-N
XLogP3.65
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-5-[(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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid (CID 155787984) is 3-[2-cyano-5-[(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-[(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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccc(C(=O)O)c3)c2n1.
What is the InChIKey of 3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
The InChIKey is YKIGHQQQYYRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3/c24-19-4-5-20-16(6-7-32-20)18(19)11-27-23-26-10-17(21-28-15(9-25)12-29(21)23)13-2-1-3-14(8-13)22(30)31/h1-5,8,10,12H,6-7,11H2,(H,26,27)(H,30,31).
What are the key properties of 3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid?
3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid has a molecular weight of 429.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid is sourced from PubChem (CID 155787984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).