tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid

C73H79ClF3N13O12S6 — CID 158027273

About tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid

tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158027273) has the molecular formula C73H79ClF3N13O12S6 and a molecular weight of 1615.36 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158027273
• Molecular Formula: C73H79ClF3N13O12S6
• Molecular Weight: 1615.36 g/mol
• Exact Mass: 1613.39
• IUPAC Name: tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CN(c1ccccc1-c1csc2cnc(Cl)nc12)S(C)(=O)=O.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H37N5O5S2.C26H29N5O3S2.C14H12ClN3O2S2.C2HF3O2/c1-31(2,3)41-30(37)36-15-13-20(14-16-36)21-11-12-24(26(17-21)40-5)33-29-32-18-27-28(34-29)23(19-42-27)22-9-7-8-10-25(22)35(4)43(6,38)39;1-31(36(3,32)33)22-7-5-4-6-19(22)20-16-35-24-15-28-26(30-25(20)24)29-21-9-8-18(14-23(21)34-2)17-10-12-27-13-11-17;1-18(22(2,19)20)11-6-4-3-5-9(11)10-8-21-12-7-16-14(15)17-13(10)12;3-2(4,5)1(6)7/h7-12,17-20H,13-16H2,1-6H3,(H,32,33,34);4-9,14-17,27H,10-13H2,1-3H3,(H,28,29,30);3-8H,1-2H3;(H,6,7)
• InChIKey: BJBDHEAEEBFDEC-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 310.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.36
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid (CID 158027273) is tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid is CN(c1ccccc1-c1csc2cnc(Cl)nc12)S(C)(=O)=O.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is BJBDHEAEEBFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S2.C26H29N5O3S2.C14H12ClN3O2S2.C2HF3O2/c1-31(2,3)41-30(37)36-15-13-20(14-16-36)21-11-12-24(26(17-21)40-5)33-29-32-18-27-28(34-29)23(19-42-27)22-9-7-8-10-25(22)35(4)43(6,38)39;1-31(36(3,32)33)22-7-5-4-6-19(22)20-16-35-24-15-28-26(30-25(20)24)29-21-9-8-18(14-23(21)34-2)17-10-12-27-13-11-17;1-18(22(2,19)20)11-6-4-3-5-9(11)10-8-21-12-7-16-14(15)17-13(10)12;3-2(4,5)1(6)7/h7-12,17-20H,13-16H2,1-6H3,(H,32,33,34);4-9,14-17,27H,10-13H2,1-3H3,(H,28,29,30);3-8H,1-2H3;(H,6,7).

What are the key properties of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?

tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 1615.36 g/mol, XLogP of 15.63, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;N-[2-(2-chlorothieno[3,2-d]pyrimidin-7-yl)phenyl]-N-methylmethanesulfonamide;N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158027273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).