5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide

C22H19FN4O2S — CID 11590873

IUPAC5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H19FN4O2S/c23-16-6-4-14(5-7-16)18-12-30-22-20(18)19(26-13-27-22)3-1-2-8-29-17-9-15(21(24)28)10-25-11-17/h4-7,9-13H,1-3,8H2,(H2,24,28)
InChIKeyVURCGILSFDTCRK-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.39
Rot. Bonds8

About 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide

5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide (PubChem CID 11590873) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide
PubChem CID11590873
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C22H19FN4O2S/c23-16-6-4-14(5-7-16)18-12-30-22-20(18)19(26-13-27-22)3-1-2-8-29-17-9-15(21(24)28)10-25-11-17/h4-7,9-13H,1-3,8H2,(H2,24,28)
InChIKeyVURCGILSFDTCRK-UHFFFAOYSA-N
XLogP4.39
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide?
The IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide (CID 11590873) is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide is NC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide?
The InChIKey is VURCGILSFDTCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c23-16-6-4-14(5-7-16)18-12-30-22-20(18)19(26-13-27-22)3-1-2-8-29-17-9-15(21(24)28)10-25-11-17/h4-7,9-13H,1-3,8H2,(H2,24,28).
What are the key properties of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide?
5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide is sourced from PubChem (CID 11590873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).