5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine

C26H32N8O2S — CID 121357933

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC4CCCCN4S(C)(=O)=O)n3)c2)cn1
InChIInChI=1S/C26H32N8O2S/c1-32-17-21(14-29-32)19-7-6-8-20(13-19)25-28-16-24(22-15-30-33(2)18-22)26(31-25)27-11-10-23-9-4-5-12-34(23)37(3,35)36/h6-8,13-18,23H,4-5,9-12H2,1-3H3,(H,27,28,31)
InChIKeyCPJKJLHVCDICJZ-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.56
Rot. Bonds8

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine (PubChem CID 121357933) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine
PubChem CID121357933
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC4CCCCN4S(C)(=O)=O)n3)c2)cn1
InChIInChI=1S/C26H32N8O2S/c1-32-17-21(14-29-32)19-7-6-8-20(13-19)25-28-16-24(22-15-30-33(2)18-22)26(31-25)27-11-10-23-9-4-5-12-34(23)37(3,35)36/h6-8,13-18,23H,4-5,9-12H2,1-3H3,(H,27,28,31)
InChIKeyCPJKJLHVCDICJZ-UHFFFAOYSA-N
XLogP3.56
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine (CID 121357933) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC4CCCCN4S(C)(=O)=O)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine?
The InChIKey is CPJKJLHVCDICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-32-17-21(14-29-32)19-7-6-8-20(13-19)25-28-16-24(22-15-30-33(2)18-22)26(31-25)27-11-10-23-9-4-5-12-34(23)37(3,35)36/h6-8,13-18,23H,4-5,9-12H2,1-3H3,(H,27,28,31).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine has a molecular weight of 520.66 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 121357933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).