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

C33H31N7O2S — CID 118341949

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

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 118341949) has the molecular formula C33H31N7O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• PubChem CID: 118341949
• Molecular Formula: C33H31N7O2S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCS3)c1
• InChI: InChI=1S/C33H31N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,22H,15-21H2,(H,35,41)(H,34,36,37)
• InChIKey: VPSPBDWFZHKYBM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 118341949) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCS3)c1.

What is the InChIKey of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The InChIKey is VPSPBDWFZHKYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,22H,15-21H2,(H,35,41)(H,34,36,37).

What are the key properties of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 589.73 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 118341949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).