2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide

C24H20F3N7O2 — CID 162557579

About 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide

2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide (PubChem CID 162557579) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide.

Molecular Properties

• Compound Name: 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide
• PubChem CID: 162557579
• Molecular Formula: C24H20F3N7O2
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide
• SMILES: C/C(=C/c1cc(C(=O)C#N)ccn1)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
• InChI: InChI=1S/C24H20F3N7O2/c1-14(8-16-9-15(2-3-30-16)21(35)12-28)19-11-20(33-23(32-19)34-4-6-36-7-5-34)17-13-31-22(29)10-18(17)24(25,26)27/h2-3,8-11,13H,4-7H2,1H3,(H2,29,31)/b14-8-
• InChIKey: NQWFONVMCPUHAG-ZSOIEALJSA-N
• XLogP: 3.64
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide?

The IUPAC name of 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide (CID 162557579) is 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide.

What is the SMILES notation for 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide?

The canonical SMILES for 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide is C/C(=C/c1cc(C(=O)C#N)ccn1)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1.

What is the InChIKey of 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide?

The InChIKey is NQWFONVMCPUHAG-ZSOIEALJSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-14(8-16-9-15(2-3-30-16)21(35)12-28)19-11-20(33-23(32-19)34-4-6-36-7-5-34)17-13-31-22(29)10-18(17)24(25,26)27/h2-3,8-11,13H,4-7H2,1H3,(H2,29,31)/b14-8-.

What are the key properties of 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide?

2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide has a molecular weight of 495.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-2-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]prop-1-enyl]pyridine-4-carbonyl cyanide is sourced from PubChem (CID 162557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).