1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

C25H27ClN8O3 — CID 52950001

About 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 52950001) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 52950001
• Molecular Formula: C25H27ClN8O3
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnc(Cl)c1
• InChI: InChI=1S/C25H27ClN8O3/c26-21-13-18(7-8-27-21)29-25(35)28-17-3-1-16(2-4-17)22-30-23(33-9-11-36-12-10-33)32-24(31-22)34-19-5-6-20(34)15-37-14-19/h1-4,7-8,13,19-20H,5-6,9-12,14-15H2,(H2,27,28,29,35)
• InChIKey: RCBPKJSWTWFJMU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 52950001) is 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnc(Cl)c1.

What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is RCBPKJSWTWFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c26-21-13-18(7-8-27-21)29-25(35)28-17-3-1-16(2-4-17)22-30-23(33-9-11-36-12-10-33)32-24(31-22)34-19-5-6-20(34)15-37-14-19/h1-4,7-8,13,19-20H,5-6,9-12,14-15H2,(H2,27,28,29,35).

What are the key properties of 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 523.00 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-pyridinyl)-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 52950001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).