2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid

C47H46ClF4N7O8S — CID 137498846

About 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid

2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid (PubChem CID 137498846) has the molecular formula C47H46ClF4N7O8S and a molecular weight of 980.44 g/mol. Its IUPAC name is 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid
• PubChem CID: 137498846
• Molecular Formula: C47H46ClF4N7O8S
• Molecular Weight: 980.44 g/mol
• Exact Mass: 979.28
• IUPAC Name: 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid
• SMILES: CCOC(=O)C(Cc1cc(CC(=O)O)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(CNCCN4CCNC(=O)C4)c(Cl)c3C)c12
• InChI: InChI=1S/C47H46ClF4N7O8S/c1-3-64-45(63)36(22-31-20-28(21-38(61)62)4-11-35(31)66-25-33-12-14-55-46(58-33)65-19-13-47(50,51)52)67-43-40-39(42(68-44(40)57-26-56-43)29-5-8-32(49)9-6-29)34-10-7-30(41(48)27(34)2)23-53-15-17-59-18-16-54-37(60)24-59/h4-12,14,20,26,36,53H,3,13,15-19,21-25H2,1-2H3,(H,54,60)(H,61,62)
• InChIKey: UCPSFBIUWHWPRY-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 187.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.44
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid (CID 137498846) is 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid is CCOC(=O)C(Cc1cc(CC(=O)O)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(CNCCN4CCNC(=O)C4)c(Cl)c3C)c12.

What is the InChIKey of 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid?

The InChIKey is UCPSFBIUWHWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46ClF4N7O8S/c1-3-64-45(63)36(22-31-20-28(21-38(61)62)4-11-35(31)66-25-33-12-14-55-46(58-33)65-19-13-47(50,51)52)67-43-40-39(42(68-44(40)57-26-56-43)29-5-8-32(49)9-6-29)34-10-7-30(41(48)27(34)2)23-53-15-17-59-18-16-54-37(60)24-59/h4-12,14,20,26,36,53H,3,13,15-19,21-25H2,1-2H3,(H,54,60)(H,61,62).

What are the key properties of 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid?

2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 980.44 g/mol, XLogP of 7.53, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 137498846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).