(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C27H26ClF3N8O — CID 163280855

About (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163280855) has the molecular formula C27H26ClF3N8O and a molecular weight of 571.01 g/mol. Its IUPAC name is (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163280855
• Molecular Formula: C27H26ClF3N8O
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.19
• IUPAC Name: (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26ClF3N8O/c1-38(2)13-5-8-23(40)33-19-6-4-7-20(14-19)34-25-21(17-9-11-18(12-10-17)27(29,30)31)15-32-26(36-25)35-22-16-39(3)37-24(22)28/h4-12,14-16H,13H2,1-3H3,(H,33,40)(H2,32,34,35,36)/b8-5+
• InChIKey: FWJDCUWFYMMICH-VMPITWQZSA-N
• XLogP: 6.09
• TPSA: 100.00 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	571.01
LogP ≤ 5	6.09
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 (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 163280855) is (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is FWJDCUWFYMMICH-VMPITWQZSA-N. The full InChI is InChI=1S/C27H26ClF3N8O/c1-38(2)13-5-8-23(40)33-19-6-4-7-20(14-19)34-25-21(17-9-11-18(12-10-17)27(29,30)31)15-32-26(36-25)35-22-16-39(3)37-24(22)28/h4-12,14-16H,13H2,1-3H3,(H,33,40)(H2,32,34,35,36)/b8-5+.

What are the key properties of (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 571.01 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163280855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).