N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

C25H24ClF3N6O3 — CID 90331333

About N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (PubChem CID 90331333) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• PubChem CID: 90331333
• Molecular Formula: C25H24ClF3N6O3
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2ccc(N(CC)C(C)=O)cc2C(F)(F)F)ncc1Cl
• InChI: InChI=1S/C25H24ClF3N6O3/c1-5-22(37)31-21-12-16(38-4)8-10-20(21)32-23-18(26)13-30-24(34-23)33-19-9-7-15(35(6-2)14(3)36)11-17(19)25(27,28)29/h5,7-13H,1,6H2,2-4H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: ZCXOWHOPPCTRPU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (CID 90331333) is N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2ccc(N(CC)C(C)=O)cc2C(F)(F)F)ncc1Cl.

What is the InChIKey of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The InChIKey is ZCXOWHOPPCTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c1-5-22(37)31-21-12-16(38-4)8-10-20(21)32-23-18(26)13-30-24(34-23)33-19-9-7-15(35(6-2)14(3)36)11-17(19)25(27,28)29/h5,7-13H,1,6H2,2-4H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 548.95 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 90331333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).