tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid

C33H44ClF3N6O6S — CID 161212467

About tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 161212467) has the molecular formula C33H44ClF3N6O6S and a molecular weight of 745.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 161212467
• Molecular Formula: C33H44ClF3N6O6S
• Molecular Weight: 745.26 g/mol
• Exact Mass: 744.27
• IUPAC Name: tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H43ClN6O4S.C2HF3O2/c1-31(2,3)42-30(39)34-19-7-6-18-33-28-26-8-4-5-9-27(26)37-29(38-28)35-20-22-10-12-23(13-11-22)21-36-43(40,41)25-16-14-24(32)15-17-25;3-2(4,5)1(6)7/h4-5,8-9,14-17,22-23,36H,6-7,10-13,18-21H2,1-3H3,(H,34,39)(H2,33,35,37,38);(H,6,7)
• InChIKey: FAZAUMUDPIJIDV-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.26
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
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-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (CID 161212467) is tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is FAZAUMUDPIJIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN6O4S.C2HF3O2/c1-31(2,3)42-30(39)34-19-7-6-18-33-28-26-8-4-5-9-27(26)37-29(38-28)35-20-22-10-12-23(13-11-22)21-36-43(40,41)25-16-14-24(32)15-17-25;3-2(4,5)1(6)7/h4-5,8-9,14-17,22-23,36H,6-7,10-13,18-21H2,1-3H3,(H,34,39)(H2,33,35,37,38);(H,6,7).

What are the key properties of tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 745.26 g/mol, XLogP of 6.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161212467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).