2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol

C31H27ClFN5O3S — CID 44532937

About 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol

2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol (PubChem CID 44532937) has the molecular formula C31H27ClFN5O3S and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol
• PubChem CID: 44532937
• Molecular Formula: C31H27ClFN5O3S
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol
• SMILES: OCCOCCNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1
• InChI: InChI=1S/C31H27ClFN5O3S/c32-27-16-24(8-10-29(27)41-19-21-3-1-4-22(33)15-21)38-31-30-28(35-20-36-31)17-26(42-30)9-7-23-5-2-6-25(37-23)18-34-11-13-40-14-12-39/h1-6,8,10,15-17,20,34,39H,11-14,18-19H2,(H,35,36,38)
• InChIKey: JNODBROLUCYUGC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 101.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol?

The IUPAC name of 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol (CID 44532937) is 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol?

The canonical SMILES for 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol is OCCOCCNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1.

What is the InChIKey of 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol?

The InChIKey is JNODBROLUCYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O3S/c32-27-16-24(8-10-29(27)41-19-21-3-1-4-22(33)15-21)38-31-30-28(35-20-36-31)17-26(42-30)9-7-23-5-2-6-25(37-23)18-34-11-13-40-14-12-39/h1-6,8,10,15-17,20,34,39H,11-14,18-19H2,(H,35,36,38).

What are the key properties of 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol?

2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol has a molecular weight of 604.11 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]-2-pyridinyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 44532937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).