1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C41H54N12O2 — CID 121283697

About 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 121283697) has the molecular formula C41H54N12O2 and a molecular weight of 746.97 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 121283697
• Molecular Formula: C41H54N12O2
• Molecular Weight: 746.97 g/mol
• Exact Mass: 746.45
• IUPAC Name: 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CC6CC5CN6C)c4)c4ccccc43)cn12
• InChI: InChI=1S/C41H54N12O2/c1-27-10-8-9-17-51(27)40-46-45-37-16-13-31(26-52(37)40)55-35-15-14-34(32-11-6-7-12-33(32)35)43-39(54)44-38-21-36(41(2,3)4)47-53(38)30-22-42-50(25-30)19-18-49-24-28-20-29(49)23-48(28)5/h6-7,11-13,16,21-22,25-29,34-35H,8-10,14-15,17-20,23-24H2,1-5H3,(H2,43,44,54)
• InChIKey: WXKQFGHJWCFVOB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 125.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.97
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 121283697) is 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CC6CC5CN6C)c4)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is WXKQFGHJWCFVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N12O2/c1-27-10-8-9-17-51(27)40-46-45-37-16-13-31(26-52(37)40)55-35-15-14-34(32-11-6-7-12-33(32)35)43-39(54)44-38-21-36(41(2,3)4)47-53(38)30-22-42-50(25-30)19-18-49-24-28-20-29(49)23-48(28)5/h6-7,11-13,16,21-22,25-29,34-35H,8-10,14-15,17-20,23-24H2,1-5H3,(H2,43,44,54).

What are the key properties of 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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 746.97 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[1-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[4-[[3-(2-methylpiperidin-1-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 121283697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).