2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

C23H24FN5O2S — CID 118515176

IUPAC2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(F)c(C(N)=O)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(22(27-23)31-15-16-5-3-2-4-6-16)32-17-7-8-19(24)18(13-17)21(25)30/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30)
InChIKeyPBIVGXXWXGEIQK-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.20
Rot. Bonds7

About 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515176) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515176
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(F)c(C(N)=O)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(22(27-23)31-15-16-5-3-2-4-6-16)32-17-7-8-19(24)18(13-17)21(25)30/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30)
InChIKeyPBIVGXXWXGEIQK-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 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (CID 118515176) is 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(F)c(C(N)=O)c3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is PBIVGXXWXGEIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(22(27-23)31-15-16-5-3-2-4-6-16)32-17-7-8-19(24)18(13-17)21(25)30/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30).
What are the key properties of 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-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 2-fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).