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

C21H17FN6O3 — CID 155788174

IUPAC8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4occc34)n3cc(C(=O)O)nc23)n(C)n1
InChIInChI=1S/C21H17FN6O3/c1-11-7-17(27(2)26-11)14-9-24-21(28-10-16(20(29)30)25-19(14)28)23-8-13-12-5-6-31-18(12)4-3-15(13)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)(H,29,30)
InChIKeyKFNFZDYVLRPZEK-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.63
Rot. Bonds5

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

8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 155788174) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid
PubChem CID155788174
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4occc34)n3cc(C(=O)O)nc23)n(C)n1
InChIInChI=1S/C21H17FN6O3/c1-11-7-17(27(2)26-11)14-9-24-21(28-10-16(20(29)30)25-19(14)28)23-8-13-12-5-6-31-18(12)4-3-15(13)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)(H,29,30)
InChIKeyKFNFZDYVLRPZEK-UHFFFAOYSA-N
XLogP3.63
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid (CID 155788174) is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid is Cc1cc(-c2cnc(NCc3c(F)ccc4occc34)n3cc(C(=O)O)nc23)n(C)n1.
What is the InChIKey of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is KFNFZDYVLRPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3/c1-11-7-17(27(2)26-11)14-9-24-21(28-10-16(20(29)30)25-19(14)28)23-8-13-12-5-6-31-18(12)4-3-15(13)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)(H,29,30).
What are the key properties of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid?
8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 420.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 155788174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).