3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol

C22H15ClFN3O2S — CID 10151977

About 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol (PubChem CID 10151977) has the molecular formula C22H15ClFN3O2S and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
• PubChem CID: 10151977
• Molecular Formula: C22H15ClFN3O2S
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.06
• IUPAC Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
• SMILES: OCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C22H15ClFN3O2S/c23-18-10-16(6-7-20(18)29-12-14-3-1-4-15(24)9-14)27-22-21-19(25-13-26-22)11-17(30-21)5-2-8-28/h1,3-4,6-7,9-11,13,28H,8,12H2,(H,25,26,27)
• InChIKey: JEDLITHPWNLHNU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol?

The IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol (CID 10151977) is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol?

The canonical SMILES for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol is OCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.

What is the InChIKey of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol?

The InChIKey is JEDLITHPWNLHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S/c23-18-10-16(6-7-20(18)29-12-14-3-1-4-15(24)9-14)27-22-21-19(25-13-26-22)11-17(30-21)5-2-8-28/h1,3-4,6-7,9-11,13,28H,8,12H2,(H,25,26,27).

What are the key properties of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol?

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol has a molecular weight of 439.90 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol is sourced from PubChem (CID 10151977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).