5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate

C47H46F2N8O5S2 — CID 157210032

IUPAC5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCN.CNC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.COC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN4O2S.C23H20FN3O3S.CH5N/c1-25-22(29)16-10-18(12-26-11-16)30-9-3-2-4-20-21-19(13-31-23(21)28-14-27-20)15-5-7-17(24)8-6-15;1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15;1-2/h5-8,10-14H,2-4,9H2,1H3,(H,25,29);5-8,10-14H,2-4,9H2,1H3;2H2,1H3
InChIKeyARUAQXBXUQIXBQ-UHFFFAOYSA-N
MW905.07 g/mol
LogP9.31
Rot. Bonds16

About 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate

5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (PubChem CID 157210032) has the molecular formula C47H46F2N8O5S2 and a molecular weight of 905.07 g/mol. Its IUPAC name is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
PubChem CID157210032
Molecular FormulaC47H46F2N8O5S2
Molecular Weight905.07 g/mol
Exact Mass904.30
IUPAC Name5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCN.CNC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.COC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H21FN4O2S.C23H20FN3O3S.CH5N/c1-25-22(29)16-10-18(12-26-11-16)30-9-3-2-4-20-21-19(13-31-23(21)28-14-27-20)15-5-7-17(24)8-6-15;1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15;1-2/h5-8,10-14H,2-4,9H2,1H3,(H,25,29);5-8,10-14H,2-4,9H2,1H3;2H2,1H3
InChIKeyARUAQXBXUQIXBQ-UHFFFAOYSA-N
XLogP9.31
TPSA177.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.07
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate with MolForge

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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]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The IUPAC name of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (CID 157210032) is 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.
What is the SMILES notation for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The canonical SMILES for 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is CN.CNC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.COC(=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]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The InChIKey is ARUAQXBXUQIXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S.C23H20FN3O3S.CH5N/c1-25-22(29)16-10-18(12-26-11-16)30-9-3-2-4-20-21-19(13-31-23(21)28-14-27-20)15-5-7-17(24)8-6-15;1-29-23(28)16-10-18(12-25-11-16)30-9-3-2-4-20-21-19(13-31-22(21)27-14-26-20)15-5-7-17(24)8-6-15;1-2/h5-8,10-14H,2-4,9H2,1H3,(H,25,29);5-8,10-14H,2-4,9H2,1H3;2H2,1H3.
What are the key properties of 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate has a molecular weight of 905.07 g/mol, XLogP of 9.31, 16 rotatable bonds, 2 hydrogen bond donors, and 14 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]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is sourced from PubChem (CID 157210032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).