4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

C25H29FN6O2S — CID 118515114

IUPAC4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(N(C)C)c3)n2)CC1
InChIInChI=1S/C25H29FN6O2S/c1-30(2)21-14-17(4-9-20(21)26)16-34-24-22(35-19-7-5-18(6-8-19)23(27)33)15-28-25(29-24)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H2,27,33)
InChIKeyXIXROQBPVBMGRR-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.26
Rot. Bonds8

About 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515114) has the molecular formula C25H29FN6O2S and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515114
Molecular FormulaC25H29FN6O2S
Molecular Weight496.61 g/mol
Exact Mass496.21
IUPAC Name4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(N(C)C)c3)n2)CC1
InChIInChI=1S/C25H29FN6O2S/c1-30(2)21-14-17(4-9-20(21)26)16-34-24-22(35-19-7-5-18(6-8-19)23(27)33)15-28-25(29-24)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H2,27,33)
InChIKeyXIXROQBPVBMGRR-UHFFFAOYSA-N
XLogP3.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515114) is 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(N(C)C)c3)n2)CC1.
What is the InChIKey of 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is XIXROQBPVBMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2S/c1-30(2)21-14-17(4-9-20(21)26)16-34-24-22(35-19-7-5-18(6-8-19)23(27)33)15-28-25(29-24)32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H2,27,33).
What are the key properties of 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 496.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).