(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine

C₄₃H₆₂F₂N₁₀O₉S₃ — CID 158096272

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (PubChem CID 158096272) has the molecular formula C₄₃H₆₂F₂N₁₀O₉S₃ and a molecular weight of 997.23 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

• Compound Name: (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
• PubChem CID: 158096272
• Molecular Formula: C₄₃H₆₂F₂N₁₀O₉S₃
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.38
• IUPAC Name: (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
• SMILES: C.CC(C)Oc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1.CS(=O)(=O)N1CCC(N)CC1
• InChI: InChI=1S/C20H26FN5O4S.C16H18FN3O3S.C6H14N2O2S.CH4/c1-12(2)30-17-5-4-13(21)10-15(17)18(27)16-11-23-20(25-19(16)22)24-14-6-8-26(9-7-14)31(3,28)29;1-4-24(22)16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)23-9(2)3;1-11(9,10)8-4-2-6(7)3-5-8;/h4-5,10-12,14H,6-9H2,1-3H3,(H3,22,23,24,25);5-9H,4H2,1-3H3,(H2,18,19,20);6H,2-5,7H2,1H3;1H4
• InChIKey: FOSBROXETZMSSN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 286.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?

The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (CID 158096272) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.

What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?

The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is C.CC(C)Oc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.

What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?

The InChIKey is FOSBROXETZMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4S.C16H18FN3O3S.C6H14N2O2S.CH4/c1-12(2)30-17-5-4-13(21)10-15(17)18(27)16-11-23-20(25-19(16)22)24-14-6-8-26(9-7-14)31(3,28)29;1-4-24(22)16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)23-9(2)3;1-11(9,10)8-4-2-6(7)3-5-8;/h4-5,10-12,14H,6-9H2,1-3H3,(H3,22,23,24,25);5-9H,4H2,1-3H3,(H2,18,19,20);6H,2-5,7H2,1H3;1H4.

What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine has a molecular weight of 997.23 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 158096272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158096272 — identifiers, structure, computed properties (public domain)

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