3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

C45H52ClN7O7S — CID 138706384

About 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 138706384) has the molecular formula C45H52ClN7O7S and a molecular weight of 870.47 g/mol. Its IUPAC name is 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• PubChem CID: 138706384
• Molecular Formula: C45H52ClN7O7S
• Molecular Weight: 870.47 g/mol
• Exact Mass: 869.33
• IUPAC Name: 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• SMILES: CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(OCCOC)nc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
• InChI: InChI=1S/C45H52ClN7O7S/c1-5-6-17-53-33(15-16-50-53)28-59-35-10-8-7-9-31(35)26-37(45(54)55)60-43-40-39(34-12-13-36(41(46)30(34)2)57-23-22-52-20-18-51(3)19-21-52)42(61-44(40)49-29-48-43)32-11-14-38(47-27-32)58-25-24-56-4/h7-16,27,29,37H,5-6,17-26,28H2,1-4H3,(H,54,55)
• InChIKey: FDVLVAGMKGAATR-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 146.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.47
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
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 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The IUPAC name of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 138706384) is 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

What is the SMILES notation for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The canonical SMILES for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(OCCOC)nc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.

What is the InChIKey of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The InChIKey is FDVLVAGMKGAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN7O7S/c1-5-6-17-53-33(15-16-50-53)28-59-35-10-8-7-9-31(35)26-37(45(54)55)60-43-40-39(34-12-13-36(41(46)30(34)2)57-23-22-52-20-18-51(3)19-21-52)42(61-44(40)49-29-48-43)32-11-14-38(47-27-32)58-25-24-56-4/h7-16,27,29,37H,5-6,17-26,28H2,1-4H3,(H,54,55).

What are the key properties of 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 870.47 g/mol, XLogP of 7.68, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[6-(2-methoxyethoxy)-3-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 138706384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).