1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C23H24FN5O2 — CID 134797991

IUPAC1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nccc(Nc4ccccc4F)n3)CC2)cc1
InChIInChI=1S/C23H24FN5O2/c1-31-18-8-6-17(7-9-18)16-22(30)28-12-14-29(15-13-28)23-25-11-10-21(27-23)26-20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3,(H,25,26,27)
InChIKeyIJKFNLGSYWYJSX-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.26
Rot. Bonds6

About 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 134797991) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID134797991
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nccc(Nc4ccccc4F)n3)CC2)cc1
InChIInChI=1S/C23H24FN5O2/c1-31-18-8-6-17(7-9-18)16-22(30)28-12-14-29(15-13-28)23-25-11-10-21(27-23)26-20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3,(H,25,26,27)
InChIKeyIJKFNLGSYWYJSX-UHFFFAOYSA-N
XLogP3.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 134797991) is 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(c3nccc(Nc4ccccc4F)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is IJKFNLGSYWYJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-31-18-8-6-17(7-9-18)16-22(30)28-12-14-29(15-13-28)23-25-11-10-21(27-23)26-20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3,(H,25,26,27).
What are the key properties of 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 421.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 134797991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).