1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane

C22H30F4N6OS — CID 177052382

About 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane

1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane (PubChem CID 177052382) has the molecular formula C22H30F4N6OS and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane.

Molecular Properties

• Compound Name: 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
• PubChem CID: 177052382
• Molecular Formula: C22H30F4N6OS
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
• SMILES: CC.CC.CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C18H18F4N6OS.2C2H6/c1-17(2,29)9-28-8-10(6-25-28)15-12(18(20,21)22)7-24-16(27-15)26-14-4-3-11(30-23)5-13(14)19;2*1-2/h3-8,29H,9,23H2,1-2H3,(H,24,26,27);2*1-2H3
• InChIKey: AXSFCBOUCJOAEH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 101.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane?

The IUPAC name of 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane (CID 177052382) is 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane.

What is the SMILES notation for 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane?

The canonical SMILES for 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane is CC.CC.CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN)cc3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane?

The InChIKey is AXSFCBOUCJOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6OS.2C2H6/c1-17(2,29)9-28-8-10(6-25-28)15-12(18(20,21)22)7-24-16(27-15)26-14-4-3-11(30-23)5-13(14)19;2*1-2/h3-8,29H,9,23H2,1-2H3,(H,24,26,27);2*1-2H3.

What are the key properties of 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane?

1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane has a molecular weight of 502.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane is sourced from PubChem (CID 177052382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).