4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine

C18H24F4N6O2S2 — CID 167193870

About 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine

4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 167193870) has the molecular formula C18H24F4N6O2S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
• PubChem CID: 167193870
• Molecular Formula: C18H24F4N6O2S2
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.13
• IUPAC Name: 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
• SMILES: C[C@H]1C[C@@H](Nc2ncc(F)c(-c3sc(CN(C)C)nc3C(F)(F)F)n2)CCN1S(C)(=O)=O
• InChI: InChI=1S/C18H24F4N6O2S2/c1-10-7-11(5-6-28(10)32(4,29)30)24-17-23-8-12(19)14(26-17)15-16(18(20,21)22)25-13(31-15)9-27(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,23,24,26)/t10-,11-/m0/s1
• InChIKey: WALWVQMSFYJWIX-QWRGUYRKSA-N
• XLogP: 3.04
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 167193870) is 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine is C[C@H]1C[C@@H](Nc2ncc(F)c(-c3sc(CN(C)C)nc3C(F)(F)F)n2)CCN1S(C)(=O)=O.

What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?

The InChIKey is WALWVQMSFYJWIX-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H24F4N6O2S2/c1-10-7-11(5-6-28(10)32(4,29)30)24-17-23-8-12(19)14(26-17)15-16(18(20,21)22)25-13(31-15)9-27(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,23,24,26)/t10-,11-/m0/s1.

What are the key properties of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?

4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 496.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 167193870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).