N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H23F3N6O2S2 — CID 168888688

IUPACN-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CCNCC4)nc3C3CC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O2S2/c1-34(31,32)14-8-17(33-11-14)19-15(21(22,23)24)9-26-20(28-19)27-16-10-30(13-4-6-25-7-5-13)29-18(16)12-2-3-12/h8-13,25H,2-7H2,1H3,(H,26,27,28)
InChIKeyLKCXWOUDVGKNJC-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.37
Rot. Bonds6

About N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168888688) has the molecular formula C21H23F3N6O2S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168888688
Molecular FormulaC21H23F3N6O2S2
Molecular Weight512.58 g/mol
Exact Mass512.13
IUPAC NameN-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CCNCC4)nc3C3CC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O2S2/c1-34(31,32)14-8-17(33-11-14)19-15(21(22,23)24)9-26-20(28-19)27-16-10-30(13-4-6-25-7-5-13)29-18(16)12-2-3-12/h8-13,25H,2-7H2,1H3,(H,26,27,28)
InChIKeyLKCXWOUDVGKNJC-UHFFFAOYSA-N
XLogP4.37
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-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 N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168888688) is N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CCNCC4)nc3C3CC3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LKCXWOUDVGKNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2S2/c1-34(31,32)14-8-17(33-11-14)19-15(21(22,23)24)9-26-20(28-19)27-16-10-30(13-4-6-25-7-5-13)29-18(16)12-2-3-12/h8-13,25H,2-7H2,1H3,(H,26,27,28).
What are the key properties of N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 512.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-piperidin-4-ylpyrazol-4-yl)-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).