5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine

C26H26F2N4O3S — CID 123317209

IUPAC5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)CC(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H26F2N4O3S/c1-36(33,34)32-6-4-31(5-7-32)8-9-35-23-2-3-24-18(12-23)13-25(20-15-29-17-30-16-20)26(24)19-10-21(27)14-22(28)11-19/h2-3,10-12,14-17H,4-9,13H2,1H3
InChIKeyGPGKKKKRGDJKAS-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.23
Rot. Bonds7

About 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine

5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine (PubChem CID 123317209) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine.

Molecular Properties

Compound Name5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine
PubChem CID123317209
Molecular FormulaC26H26F2N4O3S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)CC(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H26F2N4O3S/c1-36(33,34)32-6-4-31(5-7-32)8-9-35-23-2-3-24-18(12-23)13-25(20-15-29-17-30-16-20)26(24)19-10-21(27)14-22(28)11-19/h2-3,10-12,14-17H,4-9,13H2,1H3
InChIKeyGPGKKKKRGDJKAS-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine?
The IUPAC name of 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine (CID 123317209) is 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine.
What is the SMILES notation for 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine?
The canonical SMILES for 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)CC(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine?
The InChIKey is GPGKKKKRGDJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-36(33,34)32-6-4-31(5-7-32)8-9-35-23-2-3-24-18(12-23)13-25(20-15-29-17-30-16-20)26(24)19-10-21(27)14-22(28)11-19/h2-3,10-12,14-17H,4-9,13H2,1H3.
What are the key properties of 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine?
5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine has a molecular weight of 512.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]pyrimidine is sourced from PubChem (CID 123317209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).