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

C25H25FN4O6S2 — CID 56592155

IUPACN-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3coc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc34)CC2)cc1
InChIInChI=1S/C25H25FN4O6S2/c1-35-17-3-5-18(6-4-17)38(33,34)30-11-9-16(10-12-30)20-14-36-24-23(20)27-15-28-25(24)29-22-8-7-19(13-21(22)26)37(2,31)32/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyQYNYEAKRXJFMJL-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.09
Rot. Bonds7

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

N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine (PubChem CID 56592155) has the molecular formula C25H25FN4O6S2 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
PubChem CID56592155
Molecular FormulaC25H25FN4O6S2
Molecular Weight560.63 g/mol
Exact Mass560.12
IUPAC NameN-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3coc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc34)CC2)cc1
InChIInChI=1S/C25H25FN4O6S2/c1-35-17-3-5-18(6-4-17)38(33,34)30-11-9-16(10-12-30)20-14-36-24-23(20)27-15-28-25(24)29-22-8-7-19(13-21(22)26)37(2,31)32/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyQYNYEAKRXJFMJL-UHFFFAOYSA-N
XLogP4.09
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine (CID 56592155) is N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)N2CCC(c3coc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc34)CC2)cc1.
What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine?
The InChIKey is QYNYEAKRXJFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O6S2/c1-35-17-3-5-18(6-4-17)38(33,34)30-11-9-16(10-12-30)20-14-36-24-23(20)27-15-28-25(24)29-22-8-7-19(13-21(22)26)37(2,31)32/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29).
What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine has a molecular weight of 560.63 g/mol, XLogP of 4.09, 7 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-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56592155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).