2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

C29H26F6N6O4 — CID 117074330

About 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117074330) has the molecular formula C29H26F6N6O4 and a molecular weight of 636.55 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 117074330
• Molecular Formula: C29H26F6N6O4
• Molecular Weight: 636.55 g/mol
• Exact Mass: 636.19
• IUPAC Name: 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25F3N6O2.C2HF3O2/c1-37-24-15-18(36-11-13-38-14-12-36)7-8-22(24)35-25-16-23(20(17-33-25)27(28,29)30)34-21-6-3-2-5-19(21)26-31-9-4-10-32-26;3-2(4,5)1(6)7/h2-10,15-17H,11-14H2,1H3,(H2,33,34,35);(H,6,7)
• InChIKey: WMUMNVASSBFCIH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117074330) is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WMUMNVASSBFCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2.C2HF3O2/c1-37-24-15-18(36-11-13-38-14-12-36)7-8-22(24)35-25-16-23(20(17-33-25)27(28,29)30)34-21-6-3-2-5-19(21)26-31-9-4-10-32-26;3-2(4,5)1(6)7/h2-10,15-17H,11-14H2,1H3,(H2,33,34,35);(H,6,7).

What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 636.55 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).