2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

C23H24FN5O2 — CID 134798354

IUPAC2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5O2/c1-31-20-8-6-19(7-9-20)26-21-10-11-25-23(27-21)29-14-12-28(13-15-29)22(30)16-17-2-4-18(24)5-3-17/h2-11H,12-16H2,1H3,(H,25,26,27)
InChIKeySJLUERCYEUDCRR-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 134798354) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID134798354
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5O2/c1-31-20-8-6-19(7-9-20)26-21-10-11-25-23(27-21)29-14-12-28(13-15-29)22(30)16-17-2-4-18(24)5-3-17/h2-11H,12-16H2,1H3,(H,25,26,27)
InChIKeySJLUERCYEUDCRR-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 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 134798354) is 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is COc1ccc(Nc2ccnc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is SJLUERCYEUDCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-31-20-8-6-19(7-9-20)26-21-10-11-25-23(27-21)29-14-12-28(13-15-29)22(30)16-17-2-4-18(24)5-3-17/h2-11H,12-16H2,1H3,(H,25,26,27).
What are the key properties of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]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 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134798354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).