N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine

C36H33N9OS — CID 67005781

About N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine (PubChem CID 67005781) has the molecular formula C36H33N9OS and a molecular weight of 639.79 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine
• PubChem CID: 67005781
• Molecular Formula: C36H33N9OS
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(Nc6ncc(-c7ccccc7)o6)c5)nc5sccn45)n3)cc2)CC1
• InChI: InChI=1S/C36H33N9OS/c1-2-43-17-19-44(20-18-43)29-13-11-27(12-14-29)39-34-37-16-15-30(41-34)33-32(42-36-45(33)21-22-47-36)26-9-6-10-28(23-26)40-35-38-24-31(46-35)25-7-4-3-5-8-25/h3-16,21-24H,2,17-20H2,1H3,(H,38,40)(H,37,39,41)
• InChIKey: PGYOKLKGWCVGNZ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 99.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine?

The IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine (CID 67005781) is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine.

What is the SMILES notation for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine?

The canonical SMILES for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(Nc6ncc(-c7ccccc7)o6)c5)nc5sccn45)n3)cc2)CC1.

What is the InChIKey of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine?

The InChIKey is PGYOKLKGWCVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9OS/c1-2-43-17-19-44(20-18-43)29-13-11-27(12-14-29)39-34-37-16-15-30(41-34)33-32(42-36-45(33)21-22-47-36)26-9-6-10-28(23-26)40-35-38-24-31(46-35)25-7-4-3-5-8-25/h3-16,21-24H,2,17-20H2,1H3,(H,38,40)(H,37,39,41).

What are the key properties of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine?

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine has a molecular weight of 639.79 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine is sourced from PubChem (CID 67005781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).