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-phenylurea

C32H35N7O4 — CID 45137855

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-phenylurea

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-phenylurea (PubChem CID 45137855) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 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-phenylurea.

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-phenylurea
• PubChem CID: 45137855
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• 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-phenylurea
• SMILES: CCN(CCO)CCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
• InChI: InChI=1S/C32H35N7O4/c1-2-39(18-20-40)19-21-42-27-14-10-24(11-15-27)30-38-28-29(34-22-35-31(28)43-30)33-17-16-23-8-12-26(13-9-23)37-32(41)36-25-6-4-3-5-7-25/h3-15,22,40H,2,16-21H2,1H3,(H,33,34,35)(H2,36,37,41)
• InChIKey: OPLLONVBYAELSV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 137.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-phenylurea?

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-phenylurea (CID 45137855) 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-phenylurea.

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-phenylurea?

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-phenylurea is CCN(CCO)CCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)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-phenylurea?

The InChIKey is OPLLONVBYAELSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-2-39(18-20-40)19-21-42-27-14-10-24(11-15-27)30-38-28-29(34-22-35-31(28)43-30)33-17-16-23-8-12-26(13-9-23)37-32(41)36-25-6-4-3-5-7-25/h3-15,22,40H,2,16-21H2,1H3,(H,33,34,35)(H2,36,37,41).

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-phenylurea?

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-phenylurea has a molecular weight of 581.68 g/mol, XLogP of 5.28, 14 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-phenylurea is sourced from PubChem (CID 45137855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).