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

C24H21ClFN9O — CID 58876879

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

N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876879) has the molecular formula C24H21ClFN9O and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 58876879
• Molecular Formula: C24H21ClFN9O
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)cc3Cl)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C24H21ClFN9O/c25-19-11-16(21-5-6-27-15-30-21)1-4-22(19)32-18-3-2-17(28-12-18)13-31-34-24-29-14-20(26)23(33-24)35-7-9-36-10-8-35/h1-6,11-15,32H,7-10H2,(H,29,33,34)/b31-13+
• InChIKey: WASWWBSEJPPZMI-IURWMYGYSA-N
• XLogP: 4.15
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	4.15
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-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876879) is N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

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

The canonical SMILES for N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)cc3Cl)cn2)nc1N1CCOCC1.

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

The InChIKey is WASWWBSEJPPZMI-IURWMYGYSA-N. The full InChI is InChI=1S/C24H21ClFN9O/c25-19-11-16(21-5-6-27-15-30-21)1-4-22(19)32-18-3-2-17(28-12-18)13-31-34-24-29-14-20(26)23(33-24)35-7-9-36-10-8-35/h1-6,11-15,32H,7-10H2,(H,29,33,34)/b31-13+.

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

N-[(E)-[5-(2-chloro-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 505.95 g/mol, XLogP of 4.15, 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-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).