[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C20H20FN7O — CID 52919571

IUPAC[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC32)n1
InChIInChI=1S/C20H20FN7O/c1-12-8-13(2)25-20(24-12)27-10-14-9-26(11-17(14)27)19(29)15-4-3-5-16(21)18(15)28-22-6-7-23-28/h3-8,14,17H,9-11H2,1-2H3
InChIKeyUXGFCQUVIQGGCN-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.77
Rot. Bonds3

About [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 52919571) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID52919571
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC32)n1
InChIInChI=1S/C20H20FN7O/c1-12-8-13(2)25-20(24-12)27-10-14-9-26(11-17(14)27)19(29)15-4-3-5-16(21)18(15)28-22-6-7-23-28/h3-8,14,17H,9-11H2,1-2H3
InChIKeyUXGFCQUVIQGGCN-UHFFFAOYSA-N
XLogP1.77
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 52919571) is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC32)n1.
What is the InChIKey of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UXGFCQUVIQGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-12-8-13(2)25-20(24-12)27-10-14-9-26(11-17(14)27)19(29)15-4-3-5-16(21)18(15)28-22-6-7-23-28/h3-8,14,17H,9-11H2,1-2H3.
What are the key properties of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 393.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52919571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).