1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C28H30N8O3S — CID 59268678

About 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268678) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• PubChem CID: 59268678
• Molecular Formula: C28H30N8O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• SMILES: CN(C)CCCOc1ccc(-c2nc3c(NCCc4cnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1
• InChI: InChI=1S/C28H30N8O3S/c1-36(2)15-6-16-38-21-11-9-19(10-12-21)25-34-23-24(31-18-32-26(23)39-25)29-14-13-22-17-30-28(40-22)35-27(37)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,31,32)(H2,30,33,35,37)
• InChIKey: TUWVPTMGPPQQPM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 130.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The IUPAC name of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268678) is 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The canonical SMILES for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3c(NCCc4cnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1.

What is the InChIKey of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The InChIKey is TUWVPTMGPPQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-36(2)15-6-16-38-21-11-9-19(10-12-21)25-34-23-24(31-18-32-26(23)39-25)29-14-13-22-17-30-28(40-22)35-27(37)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,31,32)(H2,30,33,35,37).

What are the key properties of 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 558.67 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).