N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide

C25H21F3N6O3 — CID 118361567

About N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361567) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361567
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2OC(F)(F)F)ccc1C#N
• InChI: InChI=1S/C25H21F3N6O3/c1-2-22(35)32-20-12-16(6-7-17(20)14-29)23-21(37-25(26,27)28)15-30-24(33-23)31-18-4-3-5-19(13-18)34-8-10-36-11-9-34/h2-7,12-13,15H,1,8-11H2,(H,32,35)(H,30,31,33)
• InChIKey: KQSKAQSRFRXAMI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361567) is N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2OC(F)(F)F)ccc1C#N.

What is the InChIKey of N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is KQSKAQSRFRXAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-2-22(35)32-20-12-16(6-7-17(20)14-29)23-21(37-25(26,27)28)15-30-24(33-23)31-18-4-3-5-19(13-18)34-8-10-36-11-9-34/h2-7,12-13,15H,1,8-11H2,(H,32,35)(H,30,31,33).

What are the key properties of N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 510.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).