1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone

C25H33N9O5 — CID 170394650

About 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone

1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone (PubChem CID 170394650) has the molecular formula C25H33N9O5 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone
• PubChem CID: 170394650
• Molecular Formula: C25H33N9O5
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone
• SMILES: O=C(COc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncnn34)CC2)nc1)N1CCOCC1
• InChI: InChI=1S/C25H33N9O5/c35-23(33-7-11-37-12-8-33)16-38-20-14-26-24(27-15-20)30-18-1-3-19(4-2-18)39-25-31-22(32-5-9-36-10-6-32)13-21-28-17-29-34(21)25/h13-15,17-19H,1-12,16H2,(H,26,27,30)
• InChIKey: AFTJIBRGQUCILV-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 141.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone?

The IUPAC name of 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone (CID 170394650) is 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone.

What is the SMILES notation for 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone?

The canonical SMILES for 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone is O=C(COc1cnc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncnn34)CC2)nc1)N1CCOCC1.

What is the InChIKey of 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone?

The InChIKey is AFTJIBRGQUCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O5/c35-23(33-7-11-37-12-8-33)16-38-20-14-26-24(27-15-20)30-18-1-3-19(4-2-18)39-25-31-22(32-5-9-36-10-6-32)13-21-28-17-29-34(21)25/h13-15,17-19H,1-12,16H2,(H,26,27,30).

What are the key properties of 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone?

1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone has a molecular weight of 539.60 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyethanone is sourced from PubChem (CID 170394650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).