1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone

C22H18FN5O2 — CID 67062646

IUPAC1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C22H18FN5O2/c1-11(29)12-2-3-19-14(6-12)7-15(10-30-19)21-26-18-9-13(8-16(23)20(18)28-21)17-4-5-25-22(24)27-17/h2-6,8-9,15H,7,10H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyZUVJEUQVGUXLCN-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.66
Rot. Bonds3

About 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone

1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone (PubChem CID 67062646) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
PubChem CID67062646
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C22H18FN5O2/c1-11(29)12-2-3-19-14(6-12)7-15(10-30-19)21-26-18-9-13(8-16(23)20(18)28-21)17-4-5-25-22(24)27-17/h2-6,8-9,15H,7,10H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyZUVJEUQVGUXLCN-UHFFFAOYSA-N
XLogP3.66
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone?
The IUPAC name of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone (CID 67062646) is 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone?
The canonical SMILES for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2.
What is the InChIKey of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone?
The InChIKey is ZUVJEUQVGUXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-11(29)12-2-3-19-14(6-12)7-15(10-30-19)21-26-18-9-13(8-16(23)20(18)28-21)17-4-5-25-22(24)27-17/h2-6,8-9,15H,7,10H2,1H3,(H,26,28)(H2,24,25,27).
What are the key properties of 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone?
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone has a molecular weight of 403.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone is sourced from PubChem (CID 67062646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).