5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine

C21H22FN5O3S2 — CID 137396202

IUPAC5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C21H22FN5O3S2/c1-31(28)27-9-6-16(7-10-27)32(29,30)20-18(3-2-8-24-20)14-4-5-17(19(22)11-14)15-12-25-21(23)26-13-15/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,23,25,26)
InChIKeyKNXSIQMLDLLXJV-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.46
Rot. Bonds5

About 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 137396202) has the molecular formula C21H22FN5O3S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID137396202
Molecular FormulaC21H22FN5O3S2
Molecular Weight475.57 g/mol
Exact Mass475.11
IUPAC Name5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C21H22FN5O3S2/c1-31(28)27-9-6-16(7-10-27)32(29,30)20-18(3-2-8-24-20)14-4-5-17(19(22)11-14)15-12-25-21(23)26-13-15/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,23,25,26)
InChIKeyKNXSIQMLDLLXJV-UHFFFAOYSA-N
XLogP2.46
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 137396202) is 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine is CS(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1.
What is the InChIKey of 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is KNXSIQMLDLLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S2/c1-31(28)27-9-6-16(7-10-27)32(29,30)20-18(3-2-8-24-20)14-4-5-17(19(22)11-14)15-12-25-21(23)26-13-15/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,23,25,26).
What are the key properties of 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 475.57 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 137396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).