N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C24H26F3N7O3 — CID 90330812

About N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90330812) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90330812
• Molecular Formula: C24H26F3N7O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N7O3/c1-5-20(35)31-18-10-14(2)6-7-17(18)32-22-16(24(25,26)27)13-29-23(34-22)30-15-11-19(28-8-9-36-3)33-21(12-15)37-4/h5-7,10-13H,1,8-9H2,2-4H3,(H,31,35)(H3,28,29,30,32,33,34)
• InChIKey: JOZKYMGFFRYBNP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90330812) is N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The InChIKey is JOZKYMGFFRYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-5-20(35)31-18-10-14(2)6-7-17(18)32-22-16(24(25,26)27)13-29-23(34-22)30-15-11-19(28-8-9-36-3)33-21(12-15)37-4/h5-7,10-13H,1,8-9H2,2-4H3,(H,31,35)(H3,28,29,30,32,33,34).

What are the key properties of N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 517.51 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90330812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).