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

C29H38F3N5O4S — CID 159445488

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

4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159445488) has the molecular formula C29H38F3N5O4S and a molecular weight of 609.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159445488
• Molecular Formula: C29H38F3N5O4S
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.26
• IUPAC Name: 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H37N5O2S.C2HF3O2/c1-27(2,3)21-13-15-22(16-14-21)35(33,34)30-18-20-11-9-19(10-12-20)17-29-26-31-24-8-6-5-7-23(24)25(28-4)32-26;3-2(4,5)1(6)7/h5-8,13-16,19-20,30H,9-12,17-18H2,1-4H3,(H2,28,29,31,32);(H,6,7)
• InChIKey: ANGAYMNJPWMNMB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 159445488) is 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

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

The InChIKey is ANGAYMNJPWMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S.C2HF3O2/c1-27(2,3)21-13-15-22(16-14-21)35(33,34)30-18-20-11-9-19(10-12-20)17-29-26-31-24-8-6-5-7-23(24)25(28-4)32-26;3-2(4,5)1(6)7/h5-8,13-16,19-20,30H,9-12,17-18H2,1-4H3,(H2,28,29,31,32);(H,6,7).

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

4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.72 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159445488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).