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

C34H37N7O4 — CID 59268674

About 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268674) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• PubChem CID: 59268674
• Molecular Formula: C34H37N7O4
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCCN5CCC(O)CC5)cc4)nc23)cc1
• InChI: InChI=1S/C34H37N7O4/c42-28-16-20-41(21-17-28)19-4-22-44-29-13-9-25(10-14-29)32-40-30-31(36-23-37-33(30)45-32)35-18-15-24-7-11-27(12-8-24)39-34(43)38-26-5-2-1-3-6-26/h1-3,5-14,23,28,42H,4,15-22H2,(H,35,36,37)(H2,38,39,43)
• InChIKey: QDSSXZHAKMVESB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 137.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
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-hydroxypiperidin-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-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268674) is 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCCN5CCC(O)CC5)cc4)nc23)cc1.

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

The InChIKey is QDSSXZHAKMVESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4/c42-28-16-20-41(21-17-28)19-4-22-44-29-13-9-25(10-14-29)32-40-30-31(36-23-37-33(30)45-32)35-18-15-24-7-11-27(12-8-24)39-34(43)38-26-5-2-1-3-6-26/h1-3,5-14,23,28,42H,4,15-22H2,(H,35,36,37)(H2,38,39,43).

What are the key properties of 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 607.72 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).