8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

C21H16FN7O2 — CID 155676962

IUPAC8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3C(=O)CO4)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C21H16FN7O2/c1-11-5-16(28(2)27-11)14-8-25-21(29-9-12(6-23)26-20(14)29)24-7-13-15(22)3-4-18-19(13)17(30)10-31-18/h3-5,8-9H,7,10H2,1-2H3,(H,24,25)
InChIKeyKVZWRQHUQVWWKC-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.64
Rot. Bonds4

About 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155676962) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155676962
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3C(=O)CO4)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C21H16FN7O2/c1-11-5-16(28(2)27-11)14-8-25-21(29-9-12(6-23)26-20(14)29)24-7-13-15(22)3-4-18-19(13)17(30)10-31-18/h3-5,8-9H,7,10H2,1-2H3,(H,24,25)
InChIKeyKVZWRQHUQVWWKC-UHFFFAOYSA-N
XLogP2.64
TPSA110.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155676962) is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile.
What is the SMILES notation for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1cc(-c2cnc(NCc3c(F)ccc4c3C(=O)CO4)n3cc(C#N)nc23)n(C)n1.
What is the InChIKey of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is KVZWRQHUQVWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c1-11-5-16(28(2)27-11)14-8-25-21(29-9-12(6-23)26-20(14)29)24-7-13-15(22)3-4-18-19(13)17(30)10-31-18/h3-5,8-9H,7,10H2,1-2H3,(H,24,25).
What are the key properties of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile?
8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 417.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-3-oxo-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).