4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C29H25F4N7O3 — CID 117075235

About 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117075235) has the molecular formula C29H25F4N7O3 and a molecular weight of 595.56 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117075235
• Molecular Formula: C29H25F4N7O3
• Molecular Weight: 595.56 g/mol
• Exact Mass: 595.20
• IUPAC Name: 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4cc(Oc5ccccc5)c(F)c(N(C)C)c4)n3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H24FN7O.C2HF3O2/c1-18-30-17-35(33-18)21-11-9-20(10-12-21)31-27-29-14-13-23(32-27)19-15-24(34(2)3)26(28)25(16-19)36-22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-17H,1-3H3,(H,29,31,32);(H,6,7)
• InChIKey: GJCHLQLADUZOBJ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117075235) is 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(Oc5ccccc5)c(F)c(N(C)C)c4)n3)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is GJCHLQLADUZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O.C2HF3O2/c1-18-30-17-35(33-18)21-11-9-20(10-12-21)31-27-29-14-13-23(32-27)19-15-24(34(2)3)26(28)25(16-19)36-22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-17H,1-3H3,(H,29,31,32);(H,6,7).

What are the key properties of 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 595.56 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).