1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone

C25H30N4OS — CID 53319861

IUPAC1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)c1
InChIInChI=1S/C25H30N4OS/c1-16(30)17-7-6-8-18(13-17)21-9-10-22(31-21)20-11-12-26-23(28-20)27-19-14-24(2,3)29-25(4,5)15-19/h6-13,19,29H,14-15H2,1-5H3,(H,26,27,28)
InChIKeyIELXLWNEZYRKKF-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.80
Rot. Bonds5

About 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone

1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone (PubChem CID 53319861) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone
PubChem CID53319861
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)c1
InChIInChI=1S/C25H30N4OS/c1-16(30)17-7-6-8-18(13-17)21-9-10-22(31-21)20-11-12-26-23(28-20)27-19-14-24(2,3)29-25(4,5)15-19/h6-13,19,29H,14-15H2,1-5H3,(H,26,27,28)
InChIKeyIELXLWNEZYRKKF-UHFFFAOYSA-N
XLogP5.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone (CID 53319861) is 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)c1.
What is the InChIKey of 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone?
The InChIKey is IELXLWNEZYRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-16(30)17-7-6-8-18(13-17)21-9-10-22(31-21)20-11-12-26-23(28-20)27-19-14-24(2,3)29-25(4,5)15-19/h6-13,19,29H,14-15H2,1-5H3,(H,26,27,28).
What are the key properties of 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone?
1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone has a molecular weight of 434.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]ethanone is sourced from PubChem (CID 53319861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).