[2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone

C24H25F3N6O5 — CID 176684476

About [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone

[2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (PubChem CID 176684476) has the molecular formula C24H25F3N6O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
• PubChem CID: 176684476
• Molecular Formula: C24H25F3N6O5
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.18
• IUPAC Name: [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
• SMILES: CC1CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C(CNc2ccc(C(F)(F)F)cn2)C(C)O1
• InChI: InChI=1S/C24H25F3N6O5/c1-13-12-33(17(14(2)38-13)11-31-19-7-4-15(10-30-19)23(25,26)27)22(34)20-16(21-28-8-3-9-29-21)5-6-18(32-20)24(35,36)37/h3-10,13-14,17,35-37H,11-12H2,1-2H3,(H,30,31)
• InChIKey: AMQVXPXRAJEOAY-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 153.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The IUPAC name of [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (CID 176684476) is [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The canonical SMILES for [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is CC1CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C(CNc2ccc(C(F)(F)F)cn2)C(C)O1.

What is the InChIKey of [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The InChIKey is AMQVXPXRAJEOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O5/c1-13-12-33(17(14(2)38-13)11-31-19-7-4-15(10-30-19)23(25,26)27)22(34)20-16(21-28-8-3-9-29-21)5-6-18(32-20)24(35,36)37/h3-10,13-14,17,35-37H,11-12H2,1-2H3,(H,30,31).

What are the key properties of [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

[2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone has a molecular weight of 534.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 176684476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).