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

C21H16FN7O3 — CID 155676964

IUPAC5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C21H16FN7O3/c1-28-17(6-16(27-28)20(30)31)14-9-25-21(29-10-11(7-23)26-19(14)29)24-8-13-12-4-5-32-18(12)3-2-15(13)22/h2-3,6,9-10H,4-5,8H2,1H3,(H,24,25)(H,30,31)
InChIKeyAFEKNNXNWROLRP-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.39
Rot. Bonds5

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

5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 155676964) has the molecular formula C21H16FN7O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
PubChem CID155676964
Molecular FormulaC21H16FN7O3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
InChIInChI=1S/C21H16FN7O3/c1-28-17(6-16(27-28)20(30)31)14-9-25-21(29-10-11(7-23)26-19(14)29)24-8-13-12-4-5-32-18(12)3-2-15(13)22/h2-3,6,9-10H,4-5,8H2,1H3,(H,24,25)(H,30,31)
InChIKeyAFEKNNXNWROLRP-UHFFFAOYSA-N
XLogP2.39
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid (CID 155676964) is 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12.
What is the InChIKey of 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AFEKNNXNWROLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O3/c1-28-17(6-16(27-28)20(30)31)14-9-25-21(29-10-11(7-23)26-19(14)29)24-8-13-12-4-5-32-18(12)3-2-15(13)22/h2-3,6,9-10H,4-5,8H2,1H3,(H,24,25)(H,30,31).
What are the key properties of 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid?
5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 433.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 155676964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).