N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H29F3N8O2 — CID 178090132

About N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 178090132) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178090132
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nc4ccccc4n3CC(F)(F)F)n2)c(OC)cc1N1CC(N(C)C)C1
• InChI: InChI=1S/C28H29F3N8O2/c1-5-25(40)33-20-12-21(24(41-4)13-23(20)38-14-17(15-38)37(2)3)36-27-32-11-10-19(35-27)26-34-18-8-6-7-9-22(18)39(26)16-28(29,30)31/h5-13,17H,1,14-16H2,2-4H3,(H,33,40)(H,32,35,36)
• InChIKey: XIDLOOPMWQODGD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 178090132) is N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nc4ccccc4n3CC(F)(F)F)n2)c(OC)cc1N1CC(N(C)C)C1.

What is the InChIKey of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is XIDLOOPMWQODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-5-25(40)33-20-12-21(24(41-4)13-23(20)38-14-17(15-38)37(2)3)36-27-32-11-10-19(35-27)26-34-18-8-6-7-9-22(18)39(26)16-28(29,30)31/h5-13,17H,1,14-16H2,2-4H3,(H,33,40)(H,32,35,36).

What are the key properties of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 566.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).