4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine

C53H73F3N12O11S5 — CID 160672884

About 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine

4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 160672884) has the molecular formula C53H73F3N12O11S5 and a molecular weight of 1271.57 g/mol. Its IUPAC name is 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
• PubChem CID: 160672884
• Molecular Formula: C53H73F3N12O11S5
• Molecular Weight: 1271.57 g/mol
• Exact Mass: 1270.41
• IUPAC Name: 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
• SMILES: CCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.CCOS(=O)(=O)C(F)(F)F.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O
• InChI: InChI=1S/C26H36N6O4S2.C24H32N6O4S2.C3H5F3O3S/c1-5-30-6-8-31(9-7-30)16-21-18(2)37-24-22(28-26(29-23(21)24)32-10-12-36-13-11-32)19-14-20(17-38(4,33)34)25(35-3)27-15-19;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;1-2-9-10(7,8)3(4,5)6/h14-15H,5-13,16-17H2,1-4H3;12-13,25H,4-11,14-15H2,1-3H3;2H2,1H3
• InChIKey: RNDSMJJSYQPGIO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 254.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine (CID 160672884) is 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine is CCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.CCOS(=O)(=O)C(F)(F)F.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(C)(=O)=O.

What is the InChIKey of 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The InChIKey is RNDSMJJSYQPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S2.C24H32N6O4S2.C3H5F3O3S/c1-5-30-6-8-31(9-7-30)16-21-18(2)37-24-22(28-26(29-23(21)24)32-10-12-36-13-11-32)19-14-20(17-38(4,33)34)25(35-3)27-15-19;1-16-19(14-29-6-4-25-5-7-29)21-22(35-16)20(27-24(28-21)30-8-10-34-11-9-30)17-12-18(15-36(3,31)32)23(33-2)26-13-17;1-2-9-10(7,8)3(4,5)6/h14-15H,5-13,16-17H2,1-4H3;12-13,25H,4-11,14-15H2,1-3H3;2H2,1H3.

What are the key properties of 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 1271.57 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(4-ethylpiperazin-1-yl)methyl]-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate;4-[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 160672884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).