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

C34H28N8O2S — CID 67005712

IUPACN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine
SMILESc1ccc(-c2cnc(Nc3cccc(-c4nc5sccn5c4-c4ccnc(Nc5ccc(N6CCOCC6)cc5)n4)c3)o2)cc1
InChIInChI=1S/C34H28N8O2S/c1-2-5-23(6-3-1)29-22-36-33(44-29)38-26-8-4-7-24(21-26)30-31(42-17-20-45-34(42)40-30)28-13-14-35-32(39-28)37-25-9-11-27(12-10-25)41-15-18-43-19-16-41/h1-14,17,20-22H,15-16,18-19H2,(H,36,38)(H,35,37,39)
InChIKeyVXXPNJASQMRYJC-UHFFFAOYSA-N
MW612.72 g/mol
LogP7.50
Rot. Bonds8

About N-[3-[5-[2-(4-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine (PubChem CID 67005712) has the molecular formula C34H28N8O2S and a molecular weight of 612.72 g/mol. Its IUPAC name is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine
PubChem CID67005712
Molecular FormulaC34H28N8O2S
Molecular Weight612.72 g/mol
Exact Mass612.21
IUPAC NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine
SMILESc1ccc(-c2cnc(Nc3cccc(-c4nc5sccn5c4-c4ccnc(Nc5ccc(N6CCOCC6)cc5)n4)c3)o2)cc1
InChIInChI=1S/C34H28N8O2S/c1-2-5-23(6-3-1)29-22-36-33(44-29)38-26-8-4-7-24(21-26)30-31(42-17-20-45-34(42)40-30)28-13-14-35-32(39-28)37-25-9-11-27(12-10-25)41-15-18-43-19-16-41/h1-14,17,20-22H,15-16,18-19H2,(H,36,38)(H,35,37,39)
InChIKeyVXXPNJASQMRYJC-UHFFFAOYSA-N
XLogP7.50
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine (CID 67005712) is N-[3-[5-[2-(4-morpholin-4-ylanilino)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-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine is c1ccc(-c2cnc(Nc3cccc(-c4nc5sccn5c4-c4ccnc(Nc5ccc(N6CCOCC6)cc5)n4)c3)o2)cc1.
What is the InChIKey of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-5-phenyl-1,3-oxazol-2-amine?
The InChIKey is VXXPNJASQMRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8O2S/c1-2-5-23(6-3-1)29-22-36-33(44-29)38-26-8-4-7-24(21-26)30-31(42-17-20-45-34(42)40-30)28-13-14-35-32(39-28)37-25-9-11-27(12-10-25)41-15-18-43-19-16-41/h1-14,17,20-22H,15-16,18-19H2,(H,36,38)(H,35,37,39).
What are the key properties of N-[3-[5-[2-(4-morpholin-4-ylanilino)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-morpholin-4-ylanilino)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 612.72 g/mol, XLogP of 7.50, 8 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-morpholin-4-ylanilino)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 67005712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).