5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

C22H24F2N6O2S — CID 118515158

IUPAC5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCOc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F
InChIInChI=1S/C22H24F2N6O2S/c1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26)
InChIKeyYWXIYRAQXFROLW-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.22
Rot. Bonds7

About 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine

5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 118515158) has the molecular formula C22H24F2N6O2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID118515158
Molecular FormulaC22H24F2N6O2S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCOc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F
InChIInChI=1S/C22H24F2N6O2S/c1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26)
InChIKeyYWXIYRAQXFROLW-UHFFFAOYSA-N
XLogP3.22
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine (CID 118515158) is 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is COc1c(F)ccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(N)nc2)c1F.
What is the InChIKey of 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is YWXIYRAQXFROLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2S/c1-29-7-9-30(10-8-29)22-27-12-17(33-15-4-6-18(25)26-11-15)21(28-22)32-13-14-3-5-16(23)20(31-2)19(14)24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,25,26).
What are the key properties of 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine?
5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 474.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 118515158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).