N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C24H25F3N6O3 — CID 90330829

About N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90330829) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90330829
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OCCOC)ncc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O3/c1-5-20(34)30-19-10-14(2)6-7-17(19)31-22-16(24(25,26)27)13-29-23(33-22)32-18-11-21(28-12-15(18)3)36-9-8-35-4/h5-7,10-13H,1,8-9H2,2-4H3,(H,30,34)(H2,28,29,31,32,33)
• InChIKey: CGZRQTRDXKTMFM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90330829) is N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OCCOC)ncc2C)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The InChIKey is CGZRQTRDXKTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-5-20(34)30-19-10-14(2)6-7-17(19)31-22-16(24(25,26)27)13-29-23(33-22)32-18-11-21(28-12-15(18)3)36-9-8-35-4/h5-7,10-13H,1,8-9H2,2-4H3,(H,30,34)(H2,28,29,31,32,33).

What are the key properties of N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 502.50 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-(2-methoxyethoxy)-5-methyl-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90330829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).