[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate

C20H18FN7O4S — CID 87495528

IUPAC[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate
SMILESCCN(OS(C)(=O)=O)C(=O)Nc1nc2c(-c3ncccn3)cc(-c3cncc(F)c3)cc2[nH]1
InChIInChI=1S/C20H18FN7O4S/c1-3-28(32-33(2,30)31)20(29)27-19-25-16-9-12(13-7-14(21)11-22-10-13)8-15(17(16)26-19)18-23-5-4-6-24-18/h4-11H,3H2,1-2H3,(H2,25,26,27,29)
InChIKeyQTMFNYFDWDOMNO-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.97
Rot. Bonds6

About [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate

[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate (PubChem CID 87495528) has the molecular formula C20H18FN7O4S and a molecular weight of 471.47 g/mol. Its IUPAC name is [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate.

Molecular Properties

Compound Name[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate
PubChem CID87495528
Molecular FormulaC20H18FN7O4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate
SMILESCCN(OS(C)(=O)=O)C(=O)Nc1nc2c(-c3ncccn3)cc(-c3cncc(F)c3)cc2[nH]1
InChIInChI=1S/C20H18FN7O4S/c1-3-28(32-33(2,30)31)20(29)27-19-25-16-9-12(13-7-14(21)11-22-10-13)8-15(17(16)26-19)18-23-5-4-6-24-18/h4-11H,3H2,1-2H3,(H2,25,26,27,29)
InChIKeyQTMFNYFDWDOMNO-UHFFFAOYSA-N
XLogP2.97
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate?
The IUPAC name of [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate (CID 87495528) is [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate.
What is the SMILES notation for [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate?
The canonical SMILES for [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate is CCN(OS(C)(=O)=O)C(=O)Nc1nc2c(-c3ncccn3)cc(-c3cncc(F)c3)cc2[nH]1.
What is the InChIKey of [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate?
The InChIKey is QTMFNYFDWDOMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O4S/c1-3-28(32-33(2,30)31)20(29)27-19-25-16-9-12(13-7-14(21)11-22-10-13)8-15(17(16)26-19)18-23-5-4-6-24-18/h4-11H,3H2,1-2H3,(H2,25,26,27,29).
What are the key properties of [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate?
[ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate has a molecular weight of 471.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamoyl]amino] methanesulfonate is sourced from PubChem (CID 87495528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).