N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide

C26H27F3N8O — CID 163280695

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

N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 163280695) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide
• PubChem CID: 163280695
• Molecular Formula: C26H27F3N8O
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N(C)C)c(Nc2nc(NC(/C=N/C)=C/N)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C26H27F3N8O/c1-5-23(38)33-18-10-11-22(37(3)4)21(12-18)35-24-20(16-6-8-17(9-7-16)26(27,28)29)15-32-25(36-24)34-19(13-30)14-31-2/h5-15H,1,30H2,2-4H3,(H,33,38)(H2,32,34,35,36)/b19-13+,31-14+
• InChIKey: ROYZHIYARUOAPP-XEDIAAEFSA-N
• XLogP: 5.01
• TPSA: 120.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide (CID 163280695) is N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N(C)C)c(Nc2nc(NC(/C=N/C)=C/N)ncc2-c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is ROYZHIYARUOAPP-XEDIAAEFSA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-5-23(38)33-18-10-11-22(37(3)4)21(12-18)35-24-20(16-6-8-17(9-7-16)26(27,28)29)15-32-25(36-24)34-19(13-30)14-31-2/h5-15H,1,30H2,2-4H3,(H,33,38)(H2,32,34,35,36)/b19-13+,31-14+.

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

N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 524.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 163280695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).