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

C23H24FN5O2S — CID 118515029

IUPAC4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28-10-12-29(13-11-28)23-26-14-20(32-19-8-4-17(5-9-19)21(25)30)22(27-23)31-15-16-2-6-18(24)7-3-16/h2-9,14H,10-13,15H2,1H3,(H2,25,30)
InChIKeyBSWMKQQTCXLYHW-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.20
Rot. Bonds7

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

4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515029) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515029
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28-10-12-29(13-11-28)23-26-14-20(32-19-8-4-17(5-9-19)21(25)30)22(27-23)31-15-16-2-6-18(24)7-3-16/h2-9,14H,10-13,15H2,1H3,(H2,25,30)
InChIKeyBSWMKQQTCXLYHW-UHFFFAOYSA-N
XLogP3.20
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515029) is 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is BSWMKQQTCXLYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-28-10-12-29(13-11-28)23-26-14-20(32-19-8-4-17(5-9-19)21(25)30)22(27-23)31-15-16-2-6-18(24)7-3-16/h2-9,14H,10-13,15H2,1H3,(H2,25,30).
What are the key properties of 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 453.54 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).