1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C21H21FN4OS — CID 53140036

IUPAC1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-16-5-7-17(8-6-16)24-21-23-10-9-19(25-21)15-3-1-11-26(14-15)20(27)13-18-4-2-12-28-18/h2,4-10,12,15H,1,3,11,13-14H2,(H,23,24,25)
InChIKeyBROVTCYGPONXCT-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.37
Rot. Bonds5

About 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 53140036) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID53140036
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-16-5-7-17(8-6-16)24-21-23-10-9-19(25-21)15-3-1-11-26(14-15)20(27)13-18-4-2-12-28-18/h2,4-10,12,15H,1,3,11,13-14H2,(H,23,24,25)
InChIKeyBROVTCYGPONXCT-UHFFFAOYSA-N
XLogP4.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 53140036) is 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is BROVTCYGPONXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-16-5-7-17(8-6-16)24-21-23-10-9-19(25-21)15-3-1-11-26(14-15)20(27)13-18-4-2-12-28-18/h2,4-10,12,15H,1,3,11,13-14H2,(H,23,24,25).
What are the key properties of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 396.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53140036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).