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

C26H32N8O2S — CID 121357945

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H32N8O2S/c1-18(19-8-10-34(11-9-19)37(4,35)36)30-26-24(23-14-29-33(3)17-23)15-27-25(31-26)21-7-5-6-20(12-21)22-13-28-32(2)16-22/h5-7,12-19H,8-11H2,1-4H3,(H,27,30,31)
InChIKeyTWGHPYFCGHSXBZ-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.42
Rot. Bonds7

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

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine (PubChem CID 121357945) 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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine
PubChem CID121357945
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H32N8O2S/c1-18(19-8-10-34(11-9-19)37(4,35)36)30-26-24(23-14-29-33(3)17-23)15-27-25(31-26)21-7-5-6-20(12-21)22-13-28-32(2)16-22/h5-7,12-19H,8-11H2,1-4H3,(H,27,30,31)
InChIKeyTWGHPYFCGHSXBZ-UHFFFAOYSA-N
XLogP3.42
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.42
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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine (CID 121357945) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine is CC(Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine?
The InChIKey is TWGHPYFCGHSXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-18(19-8-10-34(11-9-19)37(4,35)36)30-26-24(23-14-29-33(3)17-23)15-27-25(31-26)21-7-5-6-20(12-21)22-13-28-32(2)16-22/h5-7,12-19H,8-11H2,1-4H3,(H,27,30,31).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine has a molecular weight of 520.66 g/mol, XLogP of 3.42, 7 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-[1-(1-methylsulfonylpiperidin-4-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 121357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).