N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C33H30F3N9OS — CID 127042115

About N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127042115) has the molecular formula C33H30F3N9OS and a molecular weight of 657.73 g/mol. Its IUPAC name is N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
• PubChem CID: 127042115
• Molecular Formula: C33H30F3N9OS
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.22
• IUPAC Name: N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN=C=S)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H30F3N9OS/c1-22-4-5-24(18-29(22)41-32-39-10-8-28(40-32)25-3-2-9-37-19-25)31-43-42-30(46-31)23-6-7-26(27(17-23)33(34,35)36)20-45-15-13-44(14-16-45)12-11-38-21-47/h2-10,17-19H,11-16,20H2,1H3,(H,39,40,41)
• InChIKey: QJUAVGPPYDNMQM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The IUPAC name of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127042115) is N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

What is the SMILES notation for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The canonical SMILES for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN=C=S)CC4)c(C(F)(F)F)c3)o2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

The InChIKey is QJUAVGPPYDNMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N9OS/c1-22-4-5-24(18-29(22)41-32-39-10-8-28(40-32)25-3-2-9-37-19-25)31-43-42-30(46-31)23-6-7-26(27(17-23)33(34,35)36)20-45-15-13-44(14-16-45)12-11-38-21-47/h2-10,17-19H,11-16,20H2,1H3,(H,39,40,41).

What are the key properties of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?

N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 657.73 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127042115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).