2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C51H49ClFN7O6S — CID 137499137

About 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 137499137) has the molecular formula C51H49ClFN7O6S and a molecular weight of 942.51 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 137499137
• Molecular Formula: C51H49ClFN7O6S
• Molecular Weight: 942.51 g/mol
• Exact Mass: 941.31
• IUPAC Name: 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc(CNCCN3CCN(C4CC4)CC3)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(C=O)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C51H49ClFN7O6S/c1-31-39(15-10-34(28-61)46(31)52)44-45-49(56-30-57-50(45)67-47(44)33-8-11-36(53)12-9-33)66-43(51(62)63)26-35-25-32(27-54-19-20-59-21-23-60(24-22-59)38-13-14-38)7-16-41(35)65-29-37-17-18-55-48(58-37)40-5-3-4-6-42(40)64-2/h3-12,15-18,25,28,30,38,43,54H,13-14,19-24,26-27,29H2,1-2H3,(H,62,63)
• InChIKey: FQDXKWULVSTLEB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 152.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.51
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 137499137) is 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccc(CNCCN3CCN(C4CC4)CC3)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(C=O)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is FQDXKWULVSTLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClFN7O6S/c1-31-39(15-10-34(28-61)46(31)52)44-45-49(56-30-57-50(45)67-47(44)33-8-11-36(53)12-9-33)66-43(51(62)63)26-35-25-32(27-54-19-20-59-21-23-60(24-22-59)38-13-14-38)7-16-41(35)65-29-37-17-18-55-48(58-37)40-5-3-4-6-42(40)64-2/h3-12,15-18,25,28,30,38,43,54H,13-14,19-24,26-27,29H2,1-2H3,(H,62,63).

What are the key properties of 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 942.51 g/mol, XLogP of 8.93, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 137499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).