7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

C22H20BrFN6O3S — CID 56591986

IUPAC7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29)
InChIKeyYQESOKOLGSDCPN-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.45
Rot. Bonds5

About 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (PubChem CID 56591986) has the molecular formula C22H20BrFN6O3S and a molecular weight of 547.41 g/mol. Its IUPAC name is 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
PubChem CID56591986
Molecular FormulaC22H20BrFN6O3S
Molecular Weight547.41 g/mol
Exact Mass546.05
IUPAC Name7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29)
InChIKeyYQESOKOLGSDCPN-UHFFFAOYSA-N
XLogP4.45
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
CID 56592155
7-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
CID 56592070
N-(2-fluoro-4-methylsulfonylphenyl)-7-(1-thiophen-2-ylsulfonylpiperidin-4-yl)furo[3,2-d]pyrimidin-4-amine
CID 56592154
(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592503
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 68792824
[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-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-ylpyrimidin-4-amine
CID 58061798
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)-2,3-bis(methylimino)propanamide
CID 145380236
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine
CID 58061796

Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (CID 56591986) is 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1.
What is the InChIKey of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The InChIKey is YQESOKOLGSDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29).
What are the key properties of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine has a molecular weight of 547.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56591986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).