(Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide

C22H20ClF3N8O — CID 126747581

About (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide

(Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide (PubChem CID 126747581) has the molecular formula C22H20ClF3N8O and a molecular weight of 504.90 g/mol. Its IUPAC name is (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide.

Molecular Properties

• Compound Name: (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide
• PubChem CID: 126747581
• Molecular Formula: C22H20ClF3N8O
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.14
• IUPAC Name: (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide
• SMILES: C/N=C(/C=C\C(N)=N\c1ncnc2c1CCN(c1ccc(C#N)c(Cl)c1)C2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H20ClF3N8O/c1-29-17(21(35)30-11-22(24,25)26)4-5-19(28)33-20-15-6-7-34(10-18(15)31-12-32-20)14-3-2-13(9-27)16(23)8-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,30,35)(H2,28,31,32,33)/b5-4-,29-17-
• InChIKey: RDBGCQJDHUABSW-SUDUSBRBSA-N
• XLogP: 2.86
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide?

The IUPAC name of (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide (CID 126747581) is (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide.

What is the SMILES notation for (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide?

The canonical SMILES for (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide is C/N=C(/C=C\C(N)=N\c1ncnc2c1CCN(c1ccc(C#N)c(Cl)c1)C2)C(=O)NCC(F)(F)F.

What is the InChIKey of (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide?

The InChIKey is RDBGCQJDHUABSW-SUDUSBRBSA-N. The full InChI is InChI=1S/C22H20ClF3N8O/c1-29-17(21(35)30-11-22(24,25)26)4-5-19(28)33-20-15-6-7-34(10-18(15)31-12-32-20)14-3-2-13(9-27)16(23)8-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,30,35)(H2,28,31,32,33)/b5-4-,29-17-.

What are the key properties of (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide?

(Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide has a molecular weight of 504.90 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-amino-5-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]imino]-2-methylimino-N-(2,2,2-trifluoroethyl)pent-3-enamide is sourced from PubChem (CID 126747581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).