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

C29H34F2N8O2 — CID 146561717

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

N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146561717) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146561717
• Molecular Formula: C29H34F2N8O2
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N(C)C)CC4)cc3OC(F)F)ncn2)cc1NC
• InChI: InChI=1S/C29H34F2N8O2/c1-5-28(40)37-23-13-24(26(41-29(30)31)15-25(23)39-10-8-20(9-11-39)38(3)4)36-27-14-22(34-17-35-27)18-6-7-19(16-32)21(12-18)33-2/h5-7,12-17,20,29,32-33H,1,8-11H2,2-4H3,(H,37,40)(H,34,35,36)/b32-16+
• InChIKey: QPWAZHHQRGITBS-KPGMTVGESA-N
• XLogP: 5.18
• TPSA: 118.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146561717) is N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is QPWAZHHQRGITBS-KPGMTVGESA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-5-28(40)37-23-13-24(26(41-29(30)31)15-25(23)39-10-8-20(9-11-39)38(3)4)36-27-14-22(34-17-35-27)18-6-7-19(16-32)21(12-18)33-2/h5-7,12-17,20,29,32-33H,1,8-11H2,2-4H3,(H,37,40)(H,34,35,36)/b32-16+.

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

N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 564.64 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[4-(dimethylamino)piperidin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146561717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).