N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H32F3N7O2 — CID 175129349

About N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 175129349) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 175129349
• Molecular Formula: C28H32F3N7O2
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
• InChI: InChI=1S/C28H32F3N7O2/c1-5-25(39)33-18-7-6-8-19(15-18)34-27-32-17-22(28(29,30)31)26(36-27)35-23-10-9-21(16-24(23)40-4)38-13-11-20(12-14-38)37(2)3/h5-10,15-17,20H,1,11-14H2,2-4H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: GQIJYGBQZDYOSN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
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-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 175129349) is N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1.

What is the InChIKey of N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GQIJYGBQZDYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-5-25(39)33-18-7-6-8-19(15-18)34-27-32-17-22(28(29,30)31)26(36-27)35-23-10-9-21(16-24(23)40-4)38-13-11-20(12-14-38)37(2)3/h5-10,15-17,20H,1,11-14H2,2-4H3,(H,33,39)(H2,32,34,35,36).

What are the key properties of N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 555.61 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175129349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).