5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C20H22N6O2S — CID 50840580

IUPAC5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1
InChIInChI=1S/C20H22N6O2S/c1-15-5-7-16(8-6-15)29(27,28)17-14-23-20(24-19(17)21)26-12-10-25(11-13-26)18-4-2-3-9-22-18/h2-9,14H,10-13H2,1H3,(H2,21,23,24)
InChIKeySSIORUSPQILONZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.92
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 50840580) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID50840580
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1
InChIInChI=1S/C20H22N6O2S/c1-15-5-7-16(8-6-15)29(27,28)17-14-23-20(24-19(17)21)26-12-10-25(11-13-26)18-4-2-3-9-22-18/h2-9,14H,10-13H2,1H3,(H2,21,23,24)
InChIKeySSIORUSPQILONZ-UHFFFAOYSA-N
XLogP1.92
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 50840580) is 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is Cc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is SSIORUSPQILONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-15-5-7-16(8-6-15)29(27,28)17-14-23-20(24-19(17)21)26-12-10-25(11-13-26)18-4-2-3-9-22-18/h2-9,14H,10-13H2,1H3,(H2,21,23,24).
What are the key properties of 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 410.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 50840580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).