1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C39H52N8O5 — CID 147243643

About 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 147243643) has the molecular formula C39H52N8O5 and a molecular weight of 712.90 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 147243643
• Molecular Formula: C39H52N8O5
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.41
• IUPAC Name: 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: COCC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN5CCCOCC5)n4)c4ccccc43)cn12
• InChI: InChI=1S/C39H52N8O5/c1-38(2,3)32-23-33(42-35(41-32)30(48)13-9-18-46-19-10-21-51-22-20-46)43-37(49)40-29-15-16-31(28-12-8-7-11-27(28)29)52-26-14-17-34-44-45-36(47(34)24-26)39(4,5)25-50-6/h7-8,11-12,14,17,23-24,29,31H,9-10,13,15-16,18-22,25H2,1-6H3,(H2,40,41,42,43,49)/t29-,31+/m0/s1
• InChIKey: CLGOCZBQXFEQRV-IGYGKHONSA-N
• XLogP: 6.20
• TPSA: 145.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 147243643) is 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is COCC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN5CCCOCC5)n4)c4ccccc43)cn12.

What is the InChIKey of 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is CLGOCZBQXFEQRV-IGYGKHONSA-N. The full InChI is InChI=1S/C39H52N8O5/c1-38(2,3)32-23-33(42-35(41-32)30(48)13-9-18-46-19-10-21-51-22-20-46)43-37(49)40-29-15-16-31(28-12-8-7-11-27(28)29)52-26-14-17-34-44-45-36(47(34)24-26)39(4,5)25-50-6/h7-8,11-12,14,17,23-24,29,31H,9-10,13,15-16,18-22,25H2,1-6H3,(H2,40,41,42,43,49)/t29-,31+/m0/s1.

What are the key properties of 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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 712.90 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-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 147243643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).