N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine

C27H33ClFN8O+ — CID 172938404

About N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine (PubChem CID 172938404) has the molecular formula C27H33ClFN8O+ and a molecular weight of 540.07 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine
• PubChem CID: 172938404
• Molecular Formula: C27H33ClFN8O+
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine
• SMILES: CCC1NCC(C)C1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CC[OH+]CC4)n3)nc2)c1
• InChI: InChI=1S/C27H32ClFN8O/c1-3-24-25(17(2)13-31-24)18-10-19(28)12-22(11-18)34-21-5-4-20(30-14-21)15-33-36-27-32-16-23(29)26(35-27)37-6-8-38-9-7-37/h4-5,10-12,14-17,24-25,31,34H,3,6-9,13H2,1-2H3,(H,32,35,36)/p+1/b33-15+
• InChIKey: JJKRZRSHXJHDFF-ROPCREHHSA-O
• XLogP: 4.30
• TPSA: 103.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine (CID 172938404) is N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine is CCC1NCC(C)C1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CC[OH+]CC4)n3)nc2)c1.

What is the InChIKey of N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine?

The InChIKey is JJKRZRSHXJHDFF-ROPCREHHSA-O. The full InChI is InChI=1S/C27H32ClFN8O/c1-3-24-25(17(2)13-31-24)18-10-19(28)12-22(11-18)34-21-5-4-20(30-14-21)15-33-36-27-32-16-23(29)26(35-27)37-6-8-38-9-7-37/h4-5,10-12,14-17,24-25,31,34H,3,6-9,13H2,1-2H3,(H,32,35,36)/p+1/b33-15+.

What are the key properties of N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine?

N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine has a molecular weight of 540.07 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[3-chloro-5-(2-ethyl-4-methylpyrrolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-1-ium-4-ylpyrimidin-2-amine is sourced from PubChem (CID 172938404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).