1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine

C27H25F4N7O — CID 25069483

About 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine

1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 25069483) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
• PubChem CID: 25069483
• Molecular Formula: C27H25F4N7O
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
• SMILES: CN(C)c1cc(Nc2ccc(-c3cccc(-c4ncc(F)c(N5CCOCC5)n4)n3)nc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F4N7O/c1-37(2)20-13-17(27(29,30)31)12-19(14-20)34-18-6-7-22(32-15-18)23-4-3-5-24(35-23)25-33-16-21(28)26(36-25)38-8-10-39-11-9-38/h3-7,12-16,34H,8-11H2,1-2H3
• InChIKey: YNDCBMSPGNXXJI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (CID 25069483) is 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is CN(C)c1cc(Nc2ccc(-c3cccc(-c4ncc(F)c(N5CCOCC5)n4)n3)nc2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The InChIKey is YNDCBMSPGNXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O/c1-37(2)20-13-17(27(29,30)31)12-19(14-20)34-18-6-7-22(32-15-18)23-4-3-5-24(35-23)25-33-16-21(28)26(36-25)38-8-10-39-11-9-38/h3-7,12-16,34H,8-11H2,1-2H3.

What are the key properties of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 539.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 25069483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).