N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C30H34F3N7O3 — CID 91972029

About N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 91972029) has the molecular formula C30H34F3N7O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 91972029
• Molecular Formula: C30H34F3N7O3
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.27
• IUPAC Name: N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C30H34F3N7O3/c1-3-27(41)35-20-5-4-6-21(17-20)36-28-24(30(31,32)33)19-34-29(38-28)37-25-8-7-23(18-26(25)42-2)39-11-9-22(10-12-39)40-13-15-43-16-14-40/h3-8,17-19,22H,1,9-16H2,2H3,(H,35,41)(H2,34,36,37,38)
• InChIKey: XZALXIFAYPBZQA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 91972029) is N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is XZALXIFAYPBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O3/c1-3-27(41)35-20-5-4-6-21(17-20)36-28-24(30(31,32)33)19-34-29(38-28)37-25-8-7-23(18-26(25)42-2)39-11-9-22(10-12-39)40-13-15-43-16-14-40/h3-8,17-19,22H,1,9-16H2,2H3,(H,35,41)(H2,34,36,37,38).

What are the key properties of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 597.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 91972029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).