1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C39H52N8O4 — CID 159629325

About 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 159629325) has the molecular formula C39H52N8O4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 159629325
• Molecular Formula: C39H52N8O4
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.41
• IUPAC Name: 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CCC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCCN5CCOCC5)n4)c4ccccc43)cn12
• InChI: InChI=1S/C39H52N8O4/c1-7-39(5,6)36-45-44-34-18-15-26(25-47(34)36)51-31-17-16-29(27-12-8-9-13-28(27)31)40-37(49)43-33-24-32(38(2,3)4)41-35(42-33)30(48)14-10-11-19-46-20-22-50-23-21-46/h8-9,12-13,15,18,24-25,29,31H,7,10-11,14,16-17,19-23H2,1-6H3,(H2,40,41,42,43,49)/t29-,31+/m0/s1
• InChIKey: MOXKKPJAKQSFBL-IGYGKHONSA-N
• XLogP: 6.97
• TPSA: 135.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
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 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 159629325) is 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CCC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCCN5CCOCC5)n4)c4ccccc43)cn12.

What is the InChIKey of 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is MOXKKPJAKQSFBL-IGYGKHONSA-N. The full InChI is InChI=1S/C39H52N8O4/c1-7-39(5,6)36-45-44-34-18-15-26(25-47(34)36)51-31-17-16-29(27-12-8-9-13-28(27)31)40-37(49)43-33-24-32(38(2,3)4)41-35(42-33)30(48)14-10-11-19-46-20-22-50-23-21-46/h8-9,12-13,15,18,24-25,29,31H,7,10-11,14,16-17,19-23H2,1-6H3,(H2,40,41,42,43,49)/t29-,31+/m0/s1.

What are the key properties of 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 696.90 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 159629325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).