4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile

C22H25F3N8 — CID 174023276

About 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 174023276) has the molecular formula C22H25F3N8 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile
• PubChem CID: 174023276
• Molecular Formula: C22H25F3N8
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.22
• IUPAC Name: 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile
• SMILES: CNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1C(=CN)/C=N/CC(F)(F)F
• InChI: InChI=1S/C22H25F3N8/c1-29-20-18(16(11-27)12-30-13-22(23,24)25)19(15-4-2-14(10-26)3-5-15)31-21(32-20)33-8-6-17(28)7-9-33/h2-5,11-12,17H,6-9,13,27-28H2,1H3,(H,29,31,32)/b16-11?,30-12+
• InChIKey: YGZVSUXSUPSDAG-DTRXDOCRSA-N
• XLogP: 2.92
• TPSA: 129.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile (CID 174023276) is 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile is CNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1C(=CN)/C=N/CC(F)(F)F.

What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile?

The InChIKey is YGZVSUXSUPSDAG-DTRXDOCRSA-N. The full InChI is InChI=1S/C22H25F3N8/c1-29-20-18(16(11-27)12-30-13-22(23,24)25)19(15-4-2-14(10-26)3-5-15)31-21(32-20)33-8-6-17(28)7-9-33/h2-5,11-12,17H,6-9,13,27-28H2,1H3,(H,29,31,32)/b16-11?,30-12+.

What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile?

4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 458.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 174023276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).