1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

C31H37N9O4 — CID 69051828

About 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (PubChem CID 69051828) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• PubChem CID: 69051828
• Molecular Formula: C31H37N9O4
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CC4CCC3CO4)n2)cc1
• InChI: InChI=1S/C31H37N9O4/c41-28(38-13-11-32-12-14-38)22-3-7-24(8-4-22)34-31(42)33-23-5-1-21(2-6-23)27-35-29(39-15-17-43-18-16-39)37-30(36-27)40-19-26-10-9-25(40)20-44-26/h1-8,25-26,32H,9-20H2,(H2,33,34,42)
• InChIKey: OTEGKXVJEHFHSU-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 137.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (CID 69051828) is 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CC4CCC3CO4)n2)cc1.

What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The InChIKey is OTEGKXVJEHFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O4/c41-28(38-13-11-32-12-14-38)22-3-7-24(8-4-22)34-31(42)33-23-5-1-21(2-6-23)27-35-29(39-15-17-43-18-16-39)37-30(36-27)40-19-26-10-9-25(40)20-44-26/h1-8,25-26,32H,9-20H2,(H2,33,34,42).

What are the key properties of 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea has a molecular weight of 599.70 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 69051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).