N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

C28H31FN6O2 — CID 72946655

About N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 72946655) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 72946655
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C28H31FN6O2/c1-34(2)14-13-31-28-26(20-3-5-22(29)6-4-20)27(33-37-28)21-11-12-30-25(19-21)32-23-7-9-24(10-8-23)35-15-17-36-18-16-35/h3-12,19,31H,13-18H2,1-2H3,(H,30,32)
• InChIKey: VKVNPOVQPAJWLH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine (CID 72946655) is N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1.

What is the InChIKey of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is VKVNPOVQPAJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-34(2)14-13-31-28-26(20-3-5-22(29)6-4-20)27(33-37-28)21-11-12-30-25(19-21)32-23-7-9-24(10-8-23)35-15-17-36-18-16-35/h3-12,19,31H,13-18H2,1-2H3,(H,30,32).

What are the key properties of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine?

N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 502.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 72946655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).