tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C65H69F3N8O12S2 — CID 161475423

About tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 161475423) has the molecular formula C65H69F3N8O12S2 and a molecular weight of 1275.44 g/mol. Its IUPAC name is tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161475423
• Molecular Formula: C65H69F3N8O12S2
• Molecular Weight: 1275.44 g/mol
• Exact Mass: 1274.44
• IUPAC Name: tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38N4O6S.C29H30N4O4S.C2HF3O2/c1-34(2,3)44-33(39)38-16-13-21(14-17-38)24-11-12-28(31-27(24)15-18-43-31)36-32-35-20-22-7-6-8-26(30(22)37-32)25-10-9-23(45(5,40)41)19-29(25)42-4;1-36-26-16-20(38(2,34)35)6-7-22(26)23-5-3-4-19-17-31-29(33-27(19)23)32-25-9-8-21(18-10-13-30-14-11-18)24-12-15-37-28(24)25;3-2(4,5)1(6)7/h6-12,19-21H,13-18H2,1-5H3,(H,35,36,37);3-9,16-18,30H,10-15H2,1-2H3,(H,31,32,33);(H,6,7)
• InChIKey: VMWGFAWEBQBQTC-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 259.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.44
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 161475423) is tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VMWGFAWEBQBQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6S.C29H30N4O4S.C2HF3O2/c1-34(2,3)44-33(39)38-16-13-21(14-17-38)24-11-12-28(31-27(24)15-18-43-31)36-32-35-20-22-7-6-8-26(30(22)37-32)25-10-9-23(45(5,40)41)19-29(25)42-4;1-36-26-16-20(38(2,34)35)6-7-22(26)23-5-3-4-19-17-31-29(33-27(19)23)32-25-9-8-21(18-10-13-30-14-11-18)24-12-15-37-28(24)25;3-2(4,5)1(6)7/h6-12,19-21H,13-18H2,1-5H3,(H,35,36,37);3-9,16-18,30H,10-15H2,1-2H3,(H,31,32,33);(H,6,7).

What are the key properties of tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1275.44 g/mol, XLogP of 11.99, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161475423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).