6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C21H19FN4OS2 — CID 160595017

IUPAC6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H19FN4OS2/c1-2-3-11-29(27)21-17(23)16-18(13-6-8-15(22)9-7-13)25-19(26-20(16)28-21)14-5-4-10-24-12-14/h4-10,12H,2-3,11,23H2,1H3
InChIKeyAMKBYZVUFRSTAL-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.05
Rot. Bonds6

About 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 160595017) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID160595017
Molecular FormulaC21H19FN4OS2
Molecular Weight426.54 g/mol
Exact Mass426.10
IUPAC Name6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H19FN4OS2/c1-2-3-11-29(27)21-17(23)16-18(13-6-8-15(22)9-7-13)25-19(26-20(16)28-21)14-5-4-10-24-12-14/h4-10,12H,2-3,11,23H2,1H3
InChIKeyAMKBYZVUFRSTAL-UHFFFAOYSA-N
XLogP5.05
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 160595017) is 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is CCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is AMKBYZVUFRSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c1-2-3-11-29(27)21-17(23)16-18(13-6-8-15(22)9-7-13)25-19(26-20(16)28-21)14-5-4-10-24-12-14/h4-10,12H,2-3,11,23H2,1H3.
What are the key properties of 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 426.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-4-(4-fluorophenyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 160595017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).