7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

C26H21F7N4O5S2 — CID 56592070

IUPAC7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)coc23)c(F)c1
InChIInChI=1S/C26H21F7N4O5S2/c1-43(38,39)17-2-3-21(20(27)11-17)36-24-23-22(34-13-35-24)19(12-42-23)14-4-6-37(7-5-14)44(40,41)18-9-15(25(28,29)30)8-16(10-18)26(31,32)33/h2-3,8-14H,4-7H2,1H3,(H,34,35,36)
InChIKeyMEWVIKGQSXSYLB-UHFFFAOYSA-N
MW666.60 g/mol
LogP6.11
Rot. Bonds6

About 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (PubChem CID 56592070) has the molecular formula C26H21F7N4O5S2 and a molecular weight of 666.60 g/mol. Its IUPAC name is 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
PubChem CID56592070
Molecular FormulaC26H21F7N4O5S2
Molecular Weight666.60 g/mol
Exact Mass666.08
IUPAC Name7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)coc23)c(F)c1
InChIInChI=1S/C26H21F7N4O5S2/c1-43(38,39)17-2-3-21(20(27)11-17)36-24-23-22(34-13-35-24)19(12-42-23)14-4-6-37(7-5-14)44(40,41)18-9-15(25(28,29)30)8-16(10-18)26(31,32)33/h2-3,8-14H,4-7H2,1H3,(H,34,35,36)
InChIKeyMEWVIKGQSXSYLB-UHFFFAOYSA-N
XLogP6.11
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
CID 56592155
7-(1-cyclohexylsulfonylpiperidin-4-yl)-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
CID 56592072
N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
CID 56592154
7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
CID 56591986
(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592503
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-ylpyrimidin-4-amine
CID 58061798
[4-(2-fluoro-4-methylsulfonylanilino)-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl]-dioxidoazanium
CID 163556272
6-[(7-cyclopropylsulfonyl-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
CID 58414906
[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174532243
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[[(1R,5S)-9-(3,3,3-trifluoro-2-methylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 157364433
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine
CID 58061796
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-9-azabicyclo[4.2.1]nonan-9-yl]pyrimidin-4-amine
CID 91035234

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (CID 56592070) is 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)coc23)c(F)c1.
What is the InChIKey of 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The InChIKey is MEWVIKGQSXSYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N4O5S2/c1-43(38,39)17-2-3-21(20(27)11-17)36-24-23-22(34-13-35-24)19(12-42-23)14-4-6-37(7-5-14)44(40,41)18-9-15(25(28,29)30)8-16(10-18)26(31,32)33/h2-3,8-14H,4-7H2,1H3,(H,34,35,36).
What are the key properties of 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine has a molecular weight of 666.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56592070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).