N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide

C25H21F3N6O2 — CID 90226009

About N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide

N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide (PubChem CID 90226009) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide
• PubChem CID: 90226009
• Molecular Formula: C25H21F3N6O2
• Molecular Weight: 494.48 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide
• SMILES: C=C(C#N)C(=O)NC1CC(Nc2ncnc(N)c2-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C25H21F3N6O2/c1-14(12-29)24(35)34-18-10-17(11-18)33-23-21(22(30)31-13-32-23)15-5-7-19(8-6-15)36-20-4-2-3-16(9-20)25(26,27)28/h2-9,13,17-18H,1,10-11H2,(H,34,35)(H3,30,31,32,33)
• InChIKey: LCEQSQIWEQTBGN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide?

The IUPAC name of N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide (CID 90226009) is N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide?

The canonical SMILES for N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)NC1CC(Nc2ncnc(N)c2-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)C1.

What is the InChIKey of N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide?

The InChIKey is LCEQSQIWEQTBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-14(12-29)24(35)34-18-10-17(11-18)33-23-21(22(30)31-13-32-23)15-5-7-19(8-6-15)36-20-4-2-3-16(9-20)25(26,27)28/h2-9,13,17-18H,1,10-11H2,(H,34,35)(H3,30,31,32,33).

What are the key properties of N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide?

N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide has a molecular weight of 494.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90226009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).