N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine

C22H21FN4O5S3 — CID 56592154

IUPACN-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cccs5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H21FN4O5S3/c1-34(28,29)15-4-5-18(17(23)11-15)26-22-21-20(24-13-25-22)16(12-32-21)14-6-8-27(9-7-14)35(30,31)19-3-2-10-33-19/h2-5,10-14H,6-9H2,1H3,(H,24,25,26)
InChIKeyRGWRSIWLPLEFIQ-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.14
Rot. Bonds6

About N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine

N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine (PubChem CID 56592154) has the molecular formula C22H21FN4O5S3 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
PubChem CID56592154
Molecular FormulaC22H21FN4O5S3
Molecular Weight536.63 g/mol
Exact Mass536.07
IUPAC NameN-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cccs5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H21FN4O5S3/c1-34(28,29)15-4-5-18(17(23)11-15)26-22-21-20(24-13-25-22)16(12-32-21)14-6-8-27(9-7-14)35(30,31)19-3-2-10-33-19/h2-5,10-14H,6-9H2,1H3,(H,24,25,26)
InChIKeyRGWRSIWLPLEFIQ-UHFFFAOYSA-N
XLogP4.14
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
N-(4-methylsulfonylphenyl)-5-nitro-6-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-amine
CID 11295648
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-ylpyrimidin-4-amine
CID 58061798
1-thiophen-2-ylsulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 9095289
2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,3-thiazole
CID 91601557
[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
(3S)-3-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine
CID 95632946
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-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
CID 58414503
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26468180
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine (CID 56592154) is N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(S(=O)(=O)c5cccs5)CC4)coc23)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine?
The InChIKey is RGWRSIWLPLEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S3/c1-34(28,29)15-4-5-18(17(23)11-15)26-22-21-20(24-13-25-22)16(12-32-21)14-6-8-27(9-7-14)35(30,31)19-3-2-10-33-19/h2-5,10-14H,6-9H2,1H3,(H,24,25,26).
What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine has a molecular weight of 536.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56592154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).