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

C32H28N8O2S — CID 46886317

IUPAC1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H28N8O2S/c41-31(35-23-6-2-1-3-7-23)36-25-8-4-5-22(21-25)28-29(40-17-20-43-32(40)38-28)27-13-14-33-30(37-27)34-24-9-11-26(12-10-24)39-15-18-42-19-16-39/h1-14,17,20-21H,15-16,18-19H2,(H,33,34,37)(H2,35,36,41)
InChIKeyOUEPVFYERDPSQL-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.74
Rot. Bonds7

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

1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (PubChem CID 46886317) has the molecular formula C32H28N8O2S and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
PubChem CID46886317
Molecular FormulaC32H28N8O2S
Molecular Weight588.70 g/mol
Exact Mass588.21
IUPAC Name1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H28N8O2S/c41-31(35-23-6-2-1-3-7-23)36-25-8-4-5-22(21-25)28-29(40-17-20-43-32(40)38-28)27-13-14-33-30(37-27)34-24-9-11-26(12-10-24)39-15-18-42-19-16-39/h1-14,17,20-21H,15-16,18-19H2,(H,33,34,37)(H2,35,36,41)
InChIKeyOUEPVFYERDPSQL-UHFFFAOYSA-N
XLogP6.74
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (CID 46886317) is 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?
The InChIKey is OUEPVFYERDPSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2S/c41-31(35-23-6-2-1-3-7-23)36-25-8-4-5-22(21-25)28-29(40-17-20-43-32(40)38-28)27-13-14-33-30(37-27)34-24-9-11-26(12-10-24)39-15-18-42-19-16-39/h1-14,17,20-21H,15-16,18-19H2,(H,33,34,37)(H2,35,36,41).
What are the key properties of 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?
1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea has a molecular weight of 588.70 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46886317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).