1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

C32H37N7O4 — CID 143964561

About 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (PubChem CID 143964561) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• PubChem CID: 143964561
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• SMILES: C=C/C=C(\C=C)NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN(CC)CCO)cc4)nc23)cc1
• InChI: InChI=1S/C32H37N7O4/c1-4-7-25(5-2)36-32(41)37-26-12-8-23(9-13-26)16-17-33-29-28-31(35-22-34-29)43-30(38-28)24-10-14-27(15-11-24)42-21-19-39(6-3)18-20-40/h4-5,7-15,22,40H,1-2,6,16-21H2,3H3,(H,33,34,35)(H2,36,37,41)/b25-7+
• InChIKey: RDBSDGYPOWZVGG-JRXWSOMVSA-N
• XLogP: 5.01
• TPSA: 137.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The IUPAC name of 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (CID 143964561) is 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

What is the SMILES notation for 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The canonical SMILES for 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is C=C/C=C(\C=C)NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN(CC)CCO)cc4)nc23)cc1.

What is the InChIKey of 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The InChIKey is RDBSDGYPOWZVGG-JRXWSOMVSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-4-7-25(5-2)36-32(41)37-26-12-8-23(9-13-26)16-17-33-29-28-31(35-22-34-29)43-30(38-28)24-10-14-27(15-11-24)42-21-19-39(6-3)18-20-40/h4-5,7-15,22,40H,1-2,6,16-21H2,3H3,(H,33,34,35)(H2,36,37,41)/b25-7+.

What are the key properties of 1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

1-[4-[2-[[2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea has a molecular weight of 583.69 g/mol, XLogP of 5.01, 16 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-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is sourced from PubChem (CID 143964561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).