tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C19H22F3N5O2S — CID 140862856

About tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 140862856) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140862856
• Molecular Formula: C19H22F3N5O2S
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.14
• IUPAC Name: tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C19H22F3N5O2S/c1-18(2,3)29-17(28)27-7-5-11(6-8-27)24-14-13-9-12(10-19(20,21)22)30-15(13)26-16(23-4)25-14/h9,11H,5-8,10H2,1-3H3,(H,24,25,26)
• InChIKey: SITFWCHJXLUMTP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 140862856) is tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is [C-]#[N+]c1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is SITFWCHJXLUMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-18(2,3)29-17(28)27-7-5-11(6-8-27)24-14-13-9-12(10-19(20,21)22)30-15(13)26-16(23-4)25-14/h9,11H,5-8,10H2,1-3H3,(H,24,25,26).

What are the key properties of tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-isocyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140862856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).