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

C57H77F3N12O11S5 — CID 158238957

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

4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate (PubChem CID 158238957) has the molecular formula C57H77F3N12O11S5 and a molecular weight of 1323.64 g/mol. Its IUPAC name is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate
• PubChem CID: 158238957
• Molecular Formula: C57H77F3N12O11S5
• Molecular Weight: 1323.64 g/mol
• Exact Mass: 1322.44
• IUPAC Name: 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate
• SMILES: CCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(=O)(=O)C5CC5)c4)nc(N4CCOCC4)nc23)CC1.CCOS(=O)(=O)C(F)(F)F.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(=O)(=O)C1CC1
• InChI: InChI=1S/C28H38N6O4S2.C26H34N6O4S2.C3H5F3O3S/c1-4-32-7-9-33(10-8-32)17-23-19(2)39-26-24(30-28(31-25(23)26)34-11-13-38-14-12-34)20-15-21(27(37-3)29-16-20)18-40(35,36)22-5-6-22;1-17-21(15-31-7-5-27-6-8-31)23-24(37-17)22(29-26(30-23)32-9-11-36-12-10-32)18-13-19(25(35-2)28-14-18)16-38(33,34)20-3-4-20;1-2-9-10(7,8)3(4,5)6/h15-16,22H,4-14,17-18H2,1-3H3;13-14,20,27H,3-12,15-16H2,1-2H3;2H2,1H3
• InChIKey: GFHQWVYAKHYQOR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 254.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.64
LogP ≤ 5	6.38
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-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate?

The IUPAC name of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate (CID 158238957) is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate.

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

The canonical SMILES for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate is CCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(=O)(=O)C5CC5)c4)nc(N4CCOCC4)nc23)CC1.CCOS(=O)(=O)C(F)(F)F.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.

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

The InChIKey is GFHQWVYAKHYQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4S2.C26H34N6O4S2.C3H5F3O3S/c1-4-32-7-9-33(10-8-32)17-23-19(2)39-26-24(30-28(31-25(23)26)34-11-13-38-14-12-34)20-15-21(27(37-3)29-16-20)18-40(35,36)22-5-6-22;1-17-21(15-31-7-5-27-6-8-31)23-24(37-17)22(29-26(30-23)32-9-11-36-12-10-32)18-13-19(25(35-2)28-14-18)16-38(33,34)20-3-4-20;1-2-9-10(7,8)3(4,5)6/h15-16,22H,4-14,17-18H2,1-3H3;13-14,20,27H,3-12,15-16H2,1-2H3;2H2,1H3.

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

4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate has a molecular weight of 1323.64 g/mol, XLogP of 6.38, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;ethyl trifluoromethanesulfonate is sourced from PubChem (CID 158238957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).