N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C25H28ClFN8O2 — CID 58876898

About N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876898) has the molecular formula C25H28ClFN8O2 and a molecular weight of 527.00 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 58876898
• Molecular Formula: C25H28ClFN8O2
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: Cc1cc(N2CCOCC2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
• InChI: InChI=1S/C25H28ClFN8O2/c1-17-12-20(34-4-8-36-9-5-34)13-21(26)23(17)31-19-3-2-18(28-14-19)15-30-33-25-29-16-22(27)24(32-25)35-6-10-37-11-7-35/h2-3,12-16,31H,4-11H2,1H3,(H,29,32,33)/b30-15+
• InChIKey: PQIQBDRGTQBUPO-FJEPWZHXSA-N
• XLogP: 3.84
• TPSA: 100.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876898) is N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(N2CCOCC2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.

What is the InChIKey of N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is PQIQBDRGTQBUPO-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H28ClFN8O2/c1-17-12-20(34-4-8-36-9-5-34)13-21(26)23(17)31-19-3-2-18(28-14-19)15-30-33-25-29-16-22(27)24(32-25)35-6-10-37-11-7-35/h2-3,12-16,31H,4-11H2,1H3,(H,29,32,33)/b30-15+.

What are the key properties of N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 527.00 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).