1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C24H28F4N6OS — CID 177052201

About 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 177052201) has the molecular formula C24H28F4N6OS and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 177052201
• Molecular Formula: C24H28F4N6OS
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SNC4CCCCC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C24H28F4N6OS/c1-23(2,35)14-34-13-15(11-30-34)21-18(24(26,27)28)12-29-22(32-21)31-20-9-8-17(10-19(20)25)36-33-16-6-4-3-5-7-16/h8-13,16,33,35H,3-7,14H2,1-2H3,(H,29,31,32)
• InChIKey: DAQWETKABQOPNR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.94
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-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 177052201) is 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

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

The canonical SMILES for 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SNC4CCCCC4)cc3F)ncc2C(F)(F)F)cn1.

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

The InChIKey is DAQWETKABQOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6OS/c1-23(2,35)14-34-13-15(11-30-34)21-18(24(26,27)28)12-29-22(32-21)31-20-9-8-17(10-19(20)25)36-33-16-6-4-3-5-7-16/h8-13,16,33,35H,3-7,14H2,1-2H3,(H,29,31,32).

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

1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 524.59 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 177052201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).