4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H30F3N9O2S — CID 166178074

IUPAC4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5ccn(C)n5)CC4)ncc3C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C26H30F3N9O2S/c1-17-12-18(13-30-2)4-5-22(17)38-16-19(14-32-38)24-21(26(27,28)29)15-31-25(34-24)33-20-6-10-37(11-7-20)41(39,40)23-8-9-36(3)35-23/h4-5,8-9,12,14-16,20,30H,6-7,10-11,13H2,1-3H3,(H,31,33,34)
InChIKeyWCSWZDZXCUOTSE-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.37
Rot. Bonds8

About 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 166178074) has the molecular formula C26H30F3N9O2S and a molecular weight of 589.65 g/mol. Its IUPAC name is 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID166178074
Molecular FormulaC26H30F3N9O2S
Molecular Weight589.65 g/mol
Exact Mass589.22
IUPAC Name4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5ccn(C)n5)CC4)ncc3C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C26H30F3N9O2S/c1-17-12-18(13-30-2)4-5-22(17)38-16-19(14-32-38)24-21(26(27,28)29)15-31-25(34-24)33-20-6-10-37(11-7-20)41(39,40)23-8-9-36(3)35-23/h4-5,8-9,12,14-16,20,30H,6-7,10-11,13H2,1-3H3,(H,31,33,34)
InChIKeyWCSWZDZXCUOTSE-UHFFFAOYSA-N
XLogP3.37
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 166178074) is 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5ccn(C)n5)CC4)ncc3C(F)(F)F)cn2)c(C)c1.
What is the InChIKey of 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WCSWZDZXCUOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2S/c1-17-12-18(13-30-2)4-5-22(17)38-16-19(14-32-38)24-21(26(27,28)29)15-31-25(34-24)33-20-6-10-37(11-7-20)41(39,40)23-8-9-36(3)35-23/h4-5,8-9,12,14-16,20,30H,6-7,10-11,13H2,1-3H3,(H,31,33,34).
What are the key properties of 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 589.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 166178074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).