ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate

C40H35Cl2F4N5O6S — CID 140964184

About ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 140964184) has the molecular formula C40H35Cl2F4N5O6S and a molecular weight of 860.71 g/mol. Its IUPAC name is ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 140964184
• Molecular Formula: C40H35Cl2F4N5O6S
• Molecular Weight: 860.71 g/mol
• Exact Mass: 859.16
• IUPAC Name: ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1cc(O)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(NCCCl)c(Cl)c3C)c12
• InChI: InChI=1S/C40H35Cl2F4N5O6S/c1-3-54-38(53)31(19-24-18-27(52)8-11-30(24)56-20-26-12-15-48-39(51-26)55-17-13-40(44,45)46)57-36-33-32(28-9-10-29(47-16-14-41)34(42)22(28)2)35(58-37(33)50-21-49-36)23-4-6-25(43)7-5-23/h4-12,15,18,21,31,47,52H,3,13-14,16-17,19-20H2,1-2H3
• InChIKey: BDHFHLLLMRVHON-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.71
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 140964184) is ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)C(Cc1cc(O)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(NCCCl)c(Cl)c3C)c12.

What is the InChIKey of ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is BDHFHLLLMRVHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2F4N5O6S/c1-3-54-38(53)31(19-24-18-27(52)8-11-30(24)56-20-26-12-15-48-39(51-26)55-17-13-40(44,45)46)57-36-33-32(28-9-10-29(47-16-14-41)34(42)22(28)2)35(58-37(33)50-21-49-36)23-4-6-25(43)7-5-23/h4-12,15,18,21,31,47,52H,3,13-14,16-17,19-20H2,1-2H3.

What are the key properties of ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 860.71 g/mol, XLogP of 9.74, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 140964184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).