1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol

C20H20F3N5O — CID 118092575

About 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol

1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 118092575) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
• PubChem CID: 118092575
• Molecular Formula: C20H20F3N5O
• Molecular Weight: 403.41 g/mol
• Exact Mass: 403.16
• IUPAC Name: 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccnc(NCC(C)O)c2)c1
• InChI: InChI=1S/C20H20F3N5O/c1-12-7-15(14-3-5-24-18(10-14)26-11-13(2)29)9-16(8-12)27-19-25-6-4-17(28-19)20(21,22)23/h3-10,13,29H,11H2,1-2H3,(H,24,26)(H,25,27,28)
• InChIKey: GLKRWZQCZOSZRU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.41
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol?

The IUPAC name of 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol (CID 118092575) is 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol.

What is the SMILES notation for 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol?

The canonical SMILES for 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccnc(NCC(C)O)c2)c1.

What is the InChIKey of 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol?

The InChIKey is GLKRWZQCZOSZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-12-7-15(14-3-5-24-18(10-14)26-11-13(2)29)9-16(8-12)27-19-25-6-4-17(28-19)20(21,22)23/h3-10,13,29H,11H2,1-2H3,(H,24,26)(H,25,27,28).

What are the key properties of 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol?

1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 403.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 118092575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).