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

C24H26FN5O2S — CID 118515005

IUPAC4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H26FN5O2S/c1-29-11-13-30(14-12-29)24-27-16-21(33-20-8-4-18(5-9-20)22(26)31)23(28-24)32-15-10-17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H2,26,31)
InChIKeyDGSPDBULVBADRK-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.24
Rot. Bonds8

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

4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515005) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515005
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H26FN5O2S/c1-29-11-13-30(14-12-29)24-27-16-21(33-20-8-4-18(5-9-20)22(26)31)23(28-24)32-15-10-17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H2,26,31)
InChIKeyDGSPDBULVBADRK-UHFFFAOYSA-N
XLogP3.24
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
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]sulfanylbenzamide?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515005) is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)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]sulfanylbenzamide?
The InChIKey is DGSPDBULVBADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-29-11-13-30(14-12-29)24-27-16-21(33-20-8-4-18(5-9-20)22(26)31)23(28-24)32-15-10-17-2-6-19(25)7-3-17/h2-9,16H,10-15H2,1H3,(H2,26,31).
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[2-(4-fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 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]sulfanylbenzamide is sourced from PubChem (CID 118515005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).