N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

C31H36F2N8O3 — CID 146561724

About N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 146561724) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 146561724
• Molecular Formula: C31H36F2N8O3
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCOCC5)CC4)cc3OC(F)F)ncn2)cc1NC
• InChI: InChI=1S/C31H36F2N8O3/c1-3-30(42)39-25-15-26(38-29-16-24(36-19-37-29)20-4-5-21(18-34)23(14-20)35-2)28(44-31(32)33)17-27(25)41-8-6-22(7-9-41)40-10-12-43-13-11-40/h3-5,14-19,22,31,34-35H,1,6-13H2,2H3,(H,39,42)(H,36,37,38)/b34-18+
• InChIKey: FJPOIHZNZUKSPF-FABQOPTDSA-N
• XLogP: 4.95
• TPSA: 127.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 146561724) is N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCOCC5)CC4)cc3OC(F)F)ncn2)cc1NC.

What is the InChIKey of N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is FJPOIHZNZUKSPF-FABQOPTDSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-3-30(42)39-25-15-26(38-29-16-24(36-19-37-29)20-4-5-21(18-34)23(14-20)35-2)28(44-31(32)33)17-27(25)41-8-6-22(7-9-41)40-10-12-43-13-11-40/h3-5,14-19,22,31,34-35H,1,6-13H2,2H3,(H,39,42)(H,36,37,38)/b34-18+.

What are the key properties of N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 606.68 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146561724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).