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

C42H45ClFN7O5S — CID 138592357

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-fluoro-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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 138592357) has the molecular formula C42H45ClFN7O5S and a molecular weight of 814.38 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-fluoro-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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• PubChem CID: 138592357
• Molecular Formula: C42H45ClFN7O5S
• Molecular Weight: 814.38 g/mol
• Exact Mass: 813.29
• 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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• SMILES: CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(F)nc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
• InChI: InChI=1S/C42H45ClFN7O5S/c1-4-5-16-51-30(14-15-48-51)25-55-32-9-7-6-8-28(32)23-34(42(52)53)56-40-37-36(39(57-41(37)47-26-46-40)29-10-13-35(44)45-24-29)31-11-12-33(38(43)27(31)2)54-22-21-50-19-17-49(3)18-20-50/h6-15,24,26,34H,4-5,16-23,25H2,1-3H3,(H,52,53)
• InChIKey: QVTFJTJQVTXIBQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 127.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.38
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-fluoro-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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 138592357) 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-fluoro-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-fluoro-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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is CCCCn1nccc1COc1ccccc1CC(Oc1ncnc2sc(-c3ccc(F)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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The InChIKey is QVTFJTJQVTXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN7O5S/c1-4-5-16-51-30(14-15-48-51)25-55-32-9-7-6-8-28(32)23-34(42(52)53)56-40-37-36(39(57-41(37)47-26-46-40)29-10-13-35(44)45-24-29)31-11-12-33(38(43)27(31)2)54-22-21-50-19-17-49(3)18-20-50/h6-15,24,26,34H,4-5,16-23,25H2,1-3H3,(H,52,53).

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-fluoro-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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 814.38 g/mol, XLogP of 7.80, 17 rotatable bonds, 1 hydrogen bond donors, and 12 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-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 138592357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).