(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane

C41H54F2N10O5S — CID 158164088

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane (PubChem CID 158164088) has the molecular formula C41H54F2N10O5S and a molecular weight of 837.01 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane.

Molecular Properties

• Compound Name: (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane
• PubChem CID: 158164088
• Molecular Formula: C41H54F2N10O5S
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.40
• IUPAC Name: (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane
• SMILES: C.CC(=O)N1CCC(N)CC1.CC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C)c(N)n2)CC1.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C)c(N)n1
• InChI: InChI=1S/C19H22FN5O2.C14H14FN3O2S.C7H14N2O.CH4/c1-11-3-4-13(20)9-15(11)17(27)16-10-22-19(24-18(16)21)23-14-5-7-25(8-6-14)12(2)26;1-3-21(20)14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2;1-6(10)9-4-2-7(8)3-5-9;/h3-4,9-10,14H,5-8H2,1-2H3,(H3,21,22,23,24);4-7H,3H2,1-2H3,(H2,16,17,18);7H,2-5,8H2,1H3;1H4
• InChIKey: FWQAVPMUKIKNDL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 233.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane?

The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane (CID 158164088) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane.

What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane?

The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane is C.CC(=O)N1CCC(N)CC1.CC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C)c(N)n2)CC1.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C)c(N)n1.

What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane?

The InChIKey is FWQAVPMUKIKNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2.C14H14FN3O2S.C7H14N2O.CH4/c1-11-3-4-13(20)9-15(11)17(27)16-10-22-19(24-18(16)21)23-14-5-7-25(8-6-14)12(2)26;1-3-21(20)14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2;1-6(10)9-4-2-7(8)3-5-9;/h3-4,9-10,14H,5-8H2,1-2H3,(H3,21,22,23,24);4-7H,3H2,1-2H3,(H2,16,17,18);7H,2-5,8H2,1H3;1H4.

What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane?

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane has a molecular weight of 837.01 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;1-[4-[[4-amino-5-(5-fluoro-2-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone;1-(4-aminopiperidin-1-yl)ethanone;methane is sourced from PubChem (CID 158164088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).