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

C21H19FN6O2 — CID 155369149

IUPAC8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C=O)nc23)n(C)n1
InChIInChI=1S/C21H19FN6O2/c1-12-7-18(27(2)26-12)16-9-24-21(28-10-13(11-29)25-20(16)28)23-8-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyMHLGMBQJMKRTOH-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.94
Rot. Bonds5

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

8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde (PubChem CID 155369149) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde
PubChem CID155369149
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C=O)nc23)n(C)n1
InChIInChI=1S/C21H19FN6O2/c1-12-7-18(27(2)26-12)16-9-24-21(28-10-13(11-29)25-20(16)28)23-8-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyMHLGMBQJMKRTOH-UHFFFAOYSA-N
XLogP2.94
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde?
The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde (CID 155369149) is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde?
The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C=O)nc23)n(C)n1.
What is the InChIKey of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde?
The InChIKey is MHLGMBQJMKRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-12-7-18(27(2)26-12)16-9-24-21(28-10-13(11-29)25-20(16)28)23-8-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24).
What are the key properties of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde?
8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde has a molecular weight of 406.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 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-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 155369149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).