[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

C18H19F4N5O3S — CID 10389574

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H19F4N5O3S/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26)
InChIKeyRENMPENBSXRYBF-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.28
Rot. Bonds5

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 10389574) has the molecular formula C18H19F4N5O3S and a molecular weight of 461.44 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
PubChem CID10389574
Molecular FormulaC18H19F4N5O3S
Molecular Weight461.44 g/mol
Exact Mass461.11
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H19F4N5O3S/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26)
InChIKeyRENMPENBSXRYBF-UHFFFAOYSA-N
XLogP2.28
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 10389574) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is RENMPENBSXRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O3S/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 461.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10389574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).