N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C27H25ClFN7O — CID 172933018

About N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 172933018) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 172933018
• Molecular Formula: C27H25ClFN7O
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3cccc(Cc4cccc(Cl)c4)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C27H25ClFN7O/c28-21-5-1-3-19(14-21)13-20-4-2-6-22(15-20)33-24-8-7-23(30-16-24)17-32-35-27-31-18-25(29)26(34-27)36-9-11-37-12-10-36/h1-8,14-18,33H,9-13H2,(H,31,34,35)/b32-17+
• InChIKey: YNNNZAJYJGYKJQ-VTNSRFBWSA-N
• XLogP: 5.28
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 172933018) is N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(Cc4cccc(Cl)c4)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is YNNNZAJYJGYKJQ-VTNSRFBWSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c28-21-5-1-3-19(14-21)13-20-4-2-6-22(15-20)33-24-8-7-23(30-16-24)17-32-35-27-31-18-25(29)26(34-27)36-9-11-37-12-10-36/h1-8,14-18,33H,9-13H2,(H,31,34,35)/b32-17+.

What are the key properties of N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 518.00 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 172933018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).