2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid

C24H19F6N5O4 — CID 15982185

About 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid

2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 15982185) has the molecular formula C24H19F6N5O4 and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 15982185
• Molecular Formula: C24H19F6N5O4
• Molecular Weight: 555.44 g/mol
• Exact Mass: 555.13
• IUPAC Name: 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(NCCO)c2ccc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)nc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H18F3N5O2.C2HF3O2/c23-22(24,25)15-7-4-8-17(32-13-5-2-1-3-6-13)18(15)16-10-9-14-19(27-11-12-31)29-21(26)30-20(14)28-16;3-2(4,5)1(6)7/h1-10,31H,11-12H2,(H3,26,27,28,29,30);(H,6,7)
• InChIKey: IRISOMXTWISRNJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 143.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid (CID 15982185) is 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid is Nc1nc(NCCO)c2ccc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)nc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is IRISOMXTWISRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2.C2HF3O2/c23-22(24,25)15-7-4-8-17(32-13-5-2-1-3-6-13)18(15)16-10-9-14-19(27-11-12-31)29-21(26)30-20(14)28-16;3-2(4,5)1(6)7/h1-10,31H,11-12H2,(H3,26,27,28,29,30);(H,6,7).

What are the key properties of 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid?

2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 555.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15982185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).