5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C23H21FN8OS — CID 58877307

About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877307) has the molecular formula C23H21FN8OS and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 58877307
• Molecular Formula: C23H21FN8OS
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.15
• IUPAC Name: 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4nccs4)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C23H21FN8OS/c24-20-15-27-23(30-21(20)32-7-9-33-10-8-32)31-28-14-18-4-5-19(13-26-18)29-17-3-1-2-16(12-17)22-25-6-11-34-22/h1-6,11-15,29H,7-10H2,(H,27,30,31)/b28-14+
• InChIKey: OAKYPYIAJJOUGT-CCVNUDIWSA-N
• XLogP: 4.16
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.16
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 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877307) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(-c4nccs4)c3)cn2)nc1N1CCOCC1.

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

The InChIKey is OAKYPYIAJJOUGT-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H21FN8OS/c24-20-15-27-23(30-21(20)32-7-9-33-10-8-32)31-28-14-18-4-5-19(13-26-18)29-17-3-1-2-16(12-17)22-25-6-11-34-22/h1-6,11-15,29H,7-10H2,(H,27,30,31)/b28-14+.

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 476.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).