4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C24H24FN5OS — CID 118515065

IUPAC4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24FN5OS/c1-29-11-13-30(14-12-29)24-27-17-22(32-21-8-4-19(16-26)5-9-21)23(28-24)31-15-10-18-2-6-20(25)7-3-18/h2-9,17H,10-15H2,1H3
InChIKeyNLVBXDRNPPZCLV-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.01
Rot. Bonds7

About 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515065) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515065
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H24FN5OS/c1-29-11-13-30(14-12-29)24-27-17-22(32-21-8-4-19(16-26)5-9-21)23(28-24)31-15-10-18-2-6-20(25)7-3-18/h2-9,17H,10-15H2,1H3
InChIKeyNLVBXDRNPPZCLV-UHFFFAOYSA-N
XLogP4.01
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515065) is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is CN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is NLVBXDRNPPZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-29-11-13-30(14-12-29)24-27-17-22(32-21-8-4-19(16-26)5-9-21)23(28-24)31-15-10-18-2-6-20(25)7-3-18/h2-9,17H,10-15H2,1H3.
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 449.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).