[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane

C25H27FN4O3S — CID 144744947

IUPAC[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane
SMILESCCCOCCC.COc1nccnc1C(=O)c1ccc(F)c(-c2ncnc3cc(C)sc23)c1
InChIInChI=1S/C19H13FN4O2S.C6H14O/c1-10-7-14-18(27-10)15(24-9-23-14)12-8-11(3-4-13(12)20)17(25)16-19(26-2)22-6-5-21-16;1-3-5-7-6-4-2/h3-9H,1-2H3;3-6H2,1-2H3
InChIKeyHKKLIVUUJOCJBZ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.66
Rot. Bonds8

About [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane

[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane (PubChem CID 144744947) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane.

Molecular Properties

Compound Name[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane
PubChem CID144744947
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane
SMILESCCCOCCC.COc1nccnc1C(=O)c1ccc(F)c(-c2ncnc3cc(C)sc23)c1
InChIInChI=1S/C19H13FN4O2S.C6H14O/c1-10-7-14-18(27-10)15(24-9-23-14)12-8-11(3-4-13(12)20)17(25)16-19(26-2)22-6-5-21-16;1-3-5-7-6-4-2/h3-9H,1-2H3;3-6H2,1-2H3
InChIKeyHKKLIVUUJOCJBZ-UHFFFAOYSA-N
XLogP5.66
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane?
The IUPAC name of [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane (CID 144744947) is [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane.
What is the SMILES notation for [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane?
The canonical SMILES for [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane is CCCOCCC.COc1nccnc1C(=O)c1ccc(F)c(-c2ncnc3cc(C)sc23)c1.
What is the InChIKey of [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane?
The InChIKey is HKKLIVUUJOCJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2S.C6H14O/c1-10-7-14-18(27-10)15(24-9-23-14)12-8-11(3-4-13(12)20)17(25)16-19(26-2)22-6-5-21-16;1-3-5-7-6-4-2/h3-9H,1-2H3;3-6H2,1-2H3.
What are the key properties of [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane?
[4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane has a molecular weight of 482.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(6-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(3-methoxypyrazin-2-yl)methanone;1-propoxypropane is sourced from PubChem (CID 144744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).