N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine

C30H36FN7O2S — CID 143774950

About N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine

N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine (PubChem CID 143774950) has the molecular formula C30H36FN7O2S and a molecular weight of 577.73 g/mol. Its IUPAC name is N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine
• PubChem CID: 143774950
• Molecular Formula: C30H36FN7O2S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine
• SMILES: CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCSC)CC4)c(F)c3)n2)o1
• InChI: InChI=1S/C30H36FN7O2S/c1-5-32-30-36-27(21-16-20(2)17-23(18-21)39-3)28(40-30)25-8-9-33-29(35-25)34-22-6-7-26(24(31)19-22)38-12-10-37(11-13-38)14-15-41-4/h6-9,16-19H,5,10-15H2,1-4H3,(H,32,36)(H,33,34,35)
• InChIKey: YZIMHQXJNKPYLZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine?

The IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine (CID 143774950) is N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine.

What is the SMILES notation for N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine?

The canonical SMILES for N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCSC)CC4)c(F)c3)n2)o1.

What is the InChIKey of N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine?

The InChIKey is YZIMHQXJNKPYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O2S/c1-5-32-30-36-27(21-16-20(2)17-23(18-21)39-3)28(40-30)25-8-9-33-29(35-25)34-22-6-7-26(24(31)19-22)38-12-10-37(11-13-38)14-15-41-4/h6-9,16-19H,5,10-15H2,1-4H3,(H,32,36)(H,33,34,35).

What are the key properties of N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine?

N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine has a molecular weight of 577.73 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 143774950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).