2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol

C25H34BrN7O3 — CID 118475366

About 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol

2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol (PubChem CID 118475366) has the molecular formula C25H34BrN7O3 and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol
• PubChem CID: 118475366
• Molecular Formula: C25H34BrN7O3
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol
• SMILES: OCCOCCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3cc(Br)ccc3n2)cn1
• InChI: InChI=1S/C25H34BrN7O3/c26-18-1-6-23-22(15-18)24(28-19-2-4-21(5-3-19)32-7-11-35-12-8-32)31-25(30-23)29-20-16-27-33(17-20)9-13-36-14-10-34/h1,6,15-17,19,21,34H,2-5,7-14H2,(H2,28,29,30,31)
• InChIKey: SKRUDNHVOPYJPS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol (CID 118475366) is 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol is OCCOCCn1cc(Nc2nc(NC3CCC(N4CCOCC4)CC3)c3cc(Br)ccc3n2)cn1.

What is the InChIKey of 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol?

The InChIKey is SKRUDNHVOPYJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN7O3/c26-18-1-6-23-22(15-18)24(28-19-2-4-21(5-3-19)32-7-11-35-12-8-32)31-25(30-23)29-20-16-27-33(17-20)9-13-36-14-10-34/h1,6,15-17,19,21,34H,2-5,7-14H2,(H2,28,29,30,31).

What are the key properties of 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol?

2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol has a molecular weight of 560.50 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[6-bromo-4-[(4-morpholin-4-ylcyclohexyl)amino]quinazolin-2-yl]amino]pyrazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 118475366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).