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

C45H42F2N8O5S2 — CID 157229994

IUPACazane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.N.NC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H20FN3O3S.C22H19FN4O2S.H3N/c1-29-23(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;23-16-6-4-14(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;/h5-8,10-14H,2-4,9H2,1H3;4-7,9-13H,1-3,8H2,(H2,24,28);1H3
InChIKeyQFILSPFZXPIAKS-UHFFFAOYSA-N
MW877.01 g/mol
LogP9.64
Rot. Bonds16

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

azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (PubChem CID 157229994) has the molecular formula C45H42F2N8O5S2 and a molecular weight of 877.01 g/mol. Its IUPAC name is azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameazane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
PubChem CID157229994
Molecular FormulaC45H42F2N8O5S2
Molecular Weight877.01 g/mol
Exact Mass876.27
IUPAC Nameazane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.N.NC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C23H20FN3O3S.C22H19FN4O2S.H3N/c1-29-23(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;23-16-6-4-14(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;/h5-8,10-14H,2-4,9H2,1H3;4-7,9-13H,1-3,8H2,(H2,24,28);1H3
InChIKeyQFILSPFZXPIAKS-UHFFFAOYSA-N
XLogP9.64
TPSA200.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.01
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;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 azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The IUPAC name of azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate (CID 157229994) is azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate.
What is the SMILES notation for azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The canonical SMILES for azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.N.NC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
The InChIKey is QFILSPFZXPIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S.C22H19FN4O2S.H3N/c1-29-23(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;23-16-6-4-14(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;/h5-8,10-14H,2-4,9H2,1H3;4-7,9-13H,1-3,8H2,(H2,24,28);1H3.
What are the key properties of azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate?
azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate has a molecular weight of 877.01 g/mol, XLogP of 9.64, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate is sourced from PubChem (CID 157229994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).