2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol

C20H22F3N5O3S — CID 67249641

About 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol (PubChem CID 67249641) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol
• PubChem CID: 67249641
• Molecular Formula: C20H22F3N5O3S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC(CO)(CO)CO)s2)c1
• InChI: InChI=1S/C20H22F3N5O3S/c1-12-4-13(15-7-25-17(32-15)8-26-19(9-29,10-30)11-31)6-14(5-12)27-18-24-3-2-16(28-18)20(21,22)23/h2-7,26,29-31H,8-11H2,1H3,(H,24,27,28)
• InChIKey: XMYNGQBXGIRUGN-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 123.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol?

The IUPAC name of 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol (CID 67249641) is 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol.

What is the SMILES notation for 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol?

The canonical SMILES for 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC(CO)(CO)CO)s2)c1.

What is the InChIKey of 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol?

The InChIKey is XMYNGQBXGIRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-12-4-13(15-7-25-17(32-15)8-26-19(9-29,10-30)11-31)6-14(5-12)27-18-24-3-2-16(28-18)20(21,22)23/h2-7,26,29-31H,8-11H2,1H3,(H,24,27,28).

What are the key properties of 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol?

2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol has a molecular weight of 469.49 g/mol, XLogP of 2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol is sourced from PubChem (CID 67249641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).