tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C82H84ClF3N10O9 — CID 157100122

About tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 157100122) has the molecular formula C82H84ClF3N10O9 and a molecular weight of 1446.08 g/mol. Its IUPAC name is tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157100122
• Molecular Formula: C82H84ClF3N10O9
• Molecular Weight: 1446.08 g/mol
• Exact Mass: 1444.61
• IUPAC Name: tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1-c1cccc2cnc(Cl)nc12.COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12.COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H40N4O4.C30H32N4O2.C15H11ClN2O.C2HF3O2/c1-34(2,3)43-33(40)39-18-16-22(17-19-39)24-14-15-28(31-27(24)20-35(4,5)42-31)37-32-36-21-23-10-9-12-26(30(23)38-32)25-11-7-8-13-29(25)41-6;1-30(2)17-24-21(19-13-15-31-16-14-19)11-12-25(28(24)36-30)33-29-32-18-20-7-6-9-23(27(20)34-29)22-8-4-5-10-26(22)35-3;1-19-13-8-3-2-6-11(13)12-7-4-5-10-9-17-15(16)18-14(10)12;3-2(4,5)1(6)7/h7-15,21-22H,16-20H2,1-6H3,(H,36,37,38);4-12,18-19,31H,13-17H2,1-3H3,(H,32,33,34);2-9H,1H3;(H,6,7)
• InChIKey: DBOOJGWCGSORPY-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 226.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.08
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 157100122) is tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1ccccc1-c1cccc2cnc(Cl)nc12.COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)nc12.COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is DBOOJGWCGSORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4.C30H32N4O2.C15H11ClN2O.C2HF3O2/c1-34(2,3)43-33(40)39-18-16-22(17-19-39)24-14-15-28(31-27(24)20-35(4,5)42-31)37-32-36-21-23-10-9-12-26(30(23)38-32)25-11-7-8-13-29(25)41-6;1-30(2)17-24-21(19-13-15-31-16-14-19)11-12-25(28(24)36-30)33-29-32-18-20-7-6-9-23(27(20)34-29)22-8-4-5-10-26(22)35-3;1-19-13-8-3-2-6-11(13)12-7-4-5-10-9-17-15(16)18-14(10)12;3-2(4,5)1(6)7/h7-15,21-22H,16-20H2,1-6H3,(H,36,37,38);4-12,18-19,31H,13-17H2,1-3H3,(H,32,33,34);2-9H,1H3;(H,6,7).

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

tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1446.08 g/mol, XLogP of 18.70, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-8-(2-methoxyphenyl)quinazoline;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157100122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).