1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C51H74N10O3Si — CID 123957994

About 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 123957994) has the molecular formula C51H74N10O3Si and a molecular weight of 903.31 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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: 123957994
• Molecular Formula: C51H74N10O3Si
• Molecular Weight: 903.31 g/mol
• Exact Mass: 902.57
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CC(C)[Si](Oc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cc1CN1CCN(C)CC1)(C(C)C)C(C)C
• InChI: InChI=1S/C51H74N10O3Si/c1-34(2)65(35(3)4,36(5)6)64-44-22-19-39(30-38(44)32-58-28-26-57(11)27-29-58)61-48(31-46(56-61)51(8,9)10)53-49(62)52-43-21-23-45(42-18-13-12-17-41(42)43)63-40-20-24-47-54-55-50(60(47)33-40)59-25-15-14-16-37(59)7/h12-13,17-20,22,24,30-31,33-37,43,45H,14-16,21,23,25-29,32H2,1-11H3,(H2,52,53,62)/t37-,43-,45+/m0/s1
• InChIKey: AZWZIDBYJQHFRY-FUKYVJMQSA-N
• XLogP: 10.67
• TPSA: 117.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.31
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 123957994) is 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)[Si](Oc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cc1CN1CCN(C)CC1)(C(C)C)C(C)C.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 AZWZIDBYJQHFRY-FUKYVJMQSA-N. The full InChI is InChI=1S/C51H74N10O3Si/c1-34(2)65(35(3)4,36(5)6)64-44-22-19-39(30-38(44)32-58-28-26-57(11)27-29-58)61-48(31-46(56-61)51(8,9)10)53-49(62)52-43-21-23-45(42-18-13-12-17-41(42)43)63-40-20-24-47-54-55-50(60(47)33-40)59-25-15-14-16-37(59)7/h12-13,17-20,22,24,30-31,33-37,43,45H,14-16,21,23,25-29,32H2,1-11H3,(H2,52,53,62)/t37-,43-,45+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 903.31 g/mol, XLogP of 10.67, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-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 123957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).