[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

C26H22N4OS — CID 52919054

IUPAC[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1
InChIInChI=1S/C26H22N4OS/c31-25(21-10-5-4-9-20(21)24-11-6-14-32-24)29-15-19-16-30(23(19)17-29)26-27-13-12-22(28-26)18-7-2-1-3-8-18/h1-14,19,23H,15-17H2
InChIKeyJPUWQDQOTJPGPA-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.83
Rot. Bonds4

About [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 52919054) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID52919054
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1
InChIInChI=1S/C26H22N4OS/c31-25(21-10-5-4-9-20(21)24-11-6-14-32-24)29-15-19-16-30(23(19)17-29)26-27-13-12-22(28-26)18-7-2-1-3-8-18/h1-14,19,23H,15-17H2
InChIKeyJPUWQDQOTJPGPA-UHFFFAOYSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (CID 52919054) is [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1.
What is the InChIKey of [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is JPUWQDQOTJPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c31-25(21-10-5-4-9-20(21)24-11-6-14-32-24)29-15-19-16-30(23(19)17-29)26-27-13-12-22(28-26)18-7-2-1-3-8-18/h1-14,19,23H,15-17H2.
What are the key properties of [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 438.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 52919054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).