tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate

C34H41F3N6O4S2 — CID 146161295

About tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate

tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate (PubChem CID 146161295) has the molecular formula C34H41F3N6O4S2 and a molecular weight of 718.87 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate
• PubChem CID: 146161295
• Molecular Formula: C34H41F3N6O4S2
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.26
• IUPAC Name: tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C34H41F3N6O4S2/c1-33(2,3)30-42-27(21-13-11-16-24(26(21)37)43-49(45,46)29-22(35)14-12-15-23(29)36)28(48-30)25-17-20-39-31(41-25)38-18-9-7-8-10-19-40-32(44)47-34(4,5)6/h11-17,20,43H,7-10,18-19H2,1-6H3,(H,40,44)(H,38,39,41)
• InChIKey: YFWBBNFEQFKIKU-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate (CID 146161295) is tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

What is the InChIKey of tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?

The InChIKey is YFWBBNFEQFKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O4S2/c1-33(2,3)30-42-27(21-13-11-16-24(26(21)37)43-49(45,46)29-22(35)14-12-15-23(29)36)28(48-30)25-17-20-39-31(41-25)38-18-9-7-8-10-19-40-32(44)47-34(4,5)6/h11-17,20,43H,7-10,18-19H2,1-6H3,(H,40,44)(H,38,39,41).

What are the key properties of tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate?

tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate has a molecular weight of 718.87 g/mol, XLogP of 8.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]hexyl]carbamate is sourced from PubChem (CID 146161295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).