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

C34H38N8O3 — CID 59268651

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

1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268651) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• PubChem CID: 59268651
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• SMILES: CN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1
• InChI: InChI=1S/C34H38N8O3/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43)
• InChIKey: IQUJSBGIGMGPGD-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268651) is 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

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

The canonical SMILES for 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is CN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1.

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

The InChIKey is IQUJSBGIGMGPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43).

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

1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 606.73 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).