5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C26H28F4N8O — CID 91000313

About 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 91000313) has the molecular formula C26H28F4N8O and a molecular weight of 544.56 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 91000313
• Molecular Formula: C26H28F4N8O
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C\c2ccc(Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C26H28F4N8O/c27-23-17-32-25(35-24(23)38-8-10-39-11-9-38)36-33-16-19-4-5-20(15-31-19)34-21-12-18(26(28,29)30)13-22(14-21)37-6-2-1-3-7-37/h4-5,12-17,34H,1-3,6-11H2,(H,32,35,36)/b33-16-
• InChIKey: AVQBMVXHHHPPJA-BJUCDSOZSA-N
• XLogP: 5.05
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 91000313) is 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C\c2ccc(Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is AVQBMVXHHHPPJA-BJUCDSOZSA-N. The full InChI is InChI=1S/C26H28F4N8O/c27-23-17-32-25(35-24(23)38-8-10-39-11-9-38)36-33-16-19-4-5-20(15-31-19)34-21-12-18(26(28,29)30)13-22(14-21)37-6-2-1-3-7-37/h4-5,12-17,34H,1-3,6-11H2,(H,32,35,36)/b33-16-.

What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 544.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 91000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).