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

C33H37N7O3S — CID 59268712

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

1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268712) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• PubChem CID: 59268712
• Molecular Formula: C33H37N7O3S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.27
• IUPAC Name: 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• SMILES: CCN(CCO)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3s2)cc1
• InChI: InChI=1S/C33H37N7O3S/c1-2-40(20-21-41)19-6-22-43-28-15-11-25(12-16-28)31-39-29-30(35-23-36-32(29)44-31)34-18-17-24-9-13-27(14-10-24)38-33(42)37-26-7-4-3-5-8-26/h3-5,7-16,23,41H,2,6,17-22H2,1H3,(H,34,35,36)(H2,37,38,42)
• InChIKey: KRWKESZIXONCPZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.14
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-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268712) is 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

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

The canonical SMILES for 1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is CCN(CCO)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3s2)cc1.

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

The InChIKey is KRWKESZIXONCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-2-40(20-21-41)19-6-22-43-28-15-11-25(12-16-28)31-39-29-30(35-23-36-32(29)44-31)34-18-17-24-9-13-27(14-10-24)38-33(42)37-26-7-4-3-5-8-26/h3-5,7-16,23,41H,2,6,17-22H2,1H3,(H,34,35,36)(H2,37,38,42).

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

1-[4-[2-[[2-[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 611.77 g/mol, XLogP of 6.14, 15 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-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).