1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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

C47H71N11O3Si — CID 123986865

About 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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 123986865) has the molecular formula C47H71N11O3Si and a molecular weight of 866.24 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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: 123986865
• Molecular Formula: C47H71N11O3Si
• Molecular Weight: 866.24 g/mol
• Exact Mass: 865.55
• IUPAC Name: 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-c4cn(CCN(C)C)nc4CO[Si](C(C)C)(C(C)C)C(C)C)c4ccccc43)cn12
• InChI: InChI=1S/C47H71N11O3Si/c1-31(2)62(32(3)4,33(5)6)60-30-39-40(29-55(52-39)26-25-54(11)12)58-44(27-42(53-58)47(8,9)10)49-45(59)48-38-21-22-41(37-19-14-13-18-36(37)38)61-35-20-23-43-50-51-46(57(43)28-35)56-24-16-15-17-34(56)7/h13-14,18-20,23,27-29,31-34,38,41H,15-17,21-22,24-26,30H2,1-12H3,(H2,48,49,59)
• InChIKey: FZWLTVAJCBGRAV-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 131.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.24
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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 123986865) is 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-c4cn(CCN(C)C)nc4CO[Si](C(C)C)(C(C)C)C(C)C)c4ccccc43)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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 FZWLTVAJCBGRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N11O3Si/c1-31(2)62(32(3)4,33(5)6)60-30-39-40(29-55(52-39)26-25-54(11)12)58-44(27-42(53-58)47(8,9)10)49-45(59)48-38-21-22-41(37-19-14-13-18-36(37)38)61-35-20-23-43-50-51-46(57(43)28-35)56-24-16-15-17-34(56)7/h13-14,18-20,23,27-29,31-34,38,41H,15-17,21-22,24-26,30H2,1-12H3,(H2,48,49,59).

What are the key properties of 1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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 866.24 g/mol, XLogP of 9.82, 15 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-(dimethylamino)ethyl]-3-[tri(propan-2-yl)silyloxymethyl]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 123986865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).