[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C21H21FN4OS — CID 53140043

IUPAC[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(c3ccnc(Nc4ccc(F)cc4)n3)C2)s1
InChIInChI=1S/C21H21FN4OS/c1-14-4-9-19(28-14)20(27)26-12-2-3-15(13-26)18-10-11-23-21(25-18)24-17-7-5-16(22)6-8-17/h4-11,15H,2-3,12-13H2,1H3,(H,23,24,25)
InChIKeyFBSSFVPPQGFSPO-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.75
Rot. Bonds4

About [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 53140043) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID53140043
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(c3ccnc(Nc4ccc(F)cc4)n3)C2)s1
InChIInChI=1S/C21H21FN4OS/c1-14-4-9-19(28-14)20(27)26-12-2-3-15(13-26)18-10-11-23-21(25-18)24-17-7-5-16(22)6-8-17/h4-11,15H,2-3,12-13H2,1H3,(H,23,24,25)
InChIKeyFBSSFVPPQGFSPO-UHFFFAOYSA-N
XLogP4.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 53140043) is [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCCC(c3ccnc(Nc4ccc(F)cc4)n3)C2)s1.
What is the InChIKey of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is FBSSFVPPQGFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-4-9-19(28-14)20(27)26-12-2-3-15(13-26)18-10-11-23-21(25-18)24-17-7-5-16(22)6-8-17/h4-11,15H,2-3,12-13H2,1H3,(H,23,24,25).
What are the key properties of [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 53140043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).