4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one

C19H18N6O3S — CID 90313233

IUPAC4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cn2)cn1
InChIInChI=1S/C19H18N6O3S/c20-19-23-10-14(11-24-19)16-6-5-13(9-22-16)15-3-1-2-4-17(15)29(27,28)25-8-7-21-18(26)12-25/h1-6,9-11H,7-8,12H2,(H,21,26)(H2,20,23,24)
InChIKeyVLWBPYCLIUOCRE-UHFFFAOYSA-N
MW410.46 g/mol
LogP0.91
Rot. Bonds4

About 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one

4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one (PubChem CID 90313233) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one
PubChem CID90313233
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cn2)cn1
InChIInChI=1S/C19H18N6O3S/c20-19-23-10-14(11-24-19)16-6-5-13(9-22-16)15-3-1-2-4-17(15)29(27,28)25-8-7-21-18(26)12-25/h1-6,9-11H,7-8,12H2,(H,21,26)(H2,20,23,24)
InChIKeyVLWBPYCLIUOCRE-UHFFFAOYSA-N
XLogP0.91
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one (CID 90313233) is 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNC(=O)C3)cn2)cn1.
What is the InChIKey of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one?
The InChIKey is VLWBPYCLIUOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c20-19-23-10-14(11-24-19)16-6-5-13(9-22-16)15-3-1-2-4-17(15)29(27,28)25-8-7-21-18(26)12-25/h1-6,9-11H,7-8,12H2,(H,21,26)(H2,20,23,24).
What are the key properties of 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one?
4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one has a molecular weight of 410.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 90313233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).