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2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine

C26H26N4O2S2 — CID 167341493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cnc(C4CCOCC4)nc3)cc(-c3ccccc3)c12
InChIInChI=1S/C26H26N4O2S2/c27-23-22-20(16-5-2-1-3-6-16)13-21(30-25(22)33-26(23)34(31)19-7-4-8-19)18-14-28-24(29-15-18)17-9-11-32-12-10-17/h1-3,5-6,13-15,17,19H,4,7-12,27H2
InChIKeyLYJRDJZBLVARHE-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.56
Rot. Bonds5

About 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine

2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 167341493) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID167341493
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cnc(C4CCOCC4)nc3)cc(-c3ccccc3)c12
InChIInChI=1S/C26H26N4O2S2/c27-23-22-20(16-5-2-1-3-6-16)13-21(30-25(22)33-26(23)34(31)19-7-4-8-19)18-14-28-24(29-15-18)17-9-11-32-12-10-17/h1-3,5-6,13-15,17,19H,4,7-12,27H2
InChIKeyLYJRDJZBLVARHE-UHFFFAOYSA-N
XLogP5.56
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine (CID 167341493) is 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine is Nc1c(S(=O)C2CCC2)sc2nc(-c3cnc(C4CCOCC4)nc3)cc(-c3ccccc3)c12.
What is the InChIKey of 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is LYJRDJZBLVARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c27-23-22-20(16-5-2-1-3-6-16)13-21(30-25(22)33-26(23)34(31)19-7-4-8-19)18-14-28-24(29-15-18)17-9-11-32-12-10-17/h1-3,5-6,13-15,17,19H,4,7-12,27H2.
What are the key properties of 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 490.65 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 167341493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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