Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate

C₅₁H₇₅N₉O₆Si — CID 157021792

About Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate

Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 157021792) has the molecular formula C₅₁H₇₅N₉O₆Si and a molecular weight of 938.30 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 157021792
• Molecular Formula: C₅₁H₇₅N₉O₆Si
• Molecular Weight: 938.30 g/mol
• Exact Mass: 937.56
• IUPAC Name: tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
• SMILES: CCCC(CO[Si](C)(C)C(C)(C)C)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCC(CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C51H75N9O6Si/c1-14-15-40(34-65-67(12,13)51(6,7)8)54-48-55-47(59(32-36-16-20-41(63-10)21-17-36)33-37-18-22-42(64-11)23-19-37)46-53-30-43(60(46)56-48)44(61)39-28-35(2)45(52-29-39)58-26-24-38(25-27-58)31-57(9)49(62)66-50(3,4)5/h16-23,28-30,38,40,44,61H,14-15,24-27,31-34H2,1-13H3,(H,54,56)
• InChIKey: NSWZONRUTJDRLJ-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 151.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.30
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate (CID 157021792) is tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate is CCCC(CO[Si](C)(C)C(C)(C)C)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCC(CN(C)C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1.

What is the InChIKey of Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?

The InChIKey is NSWZONRUTJDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N9O6Si/c1-14-15-40(34-65-67(12,13)51(6,7)8)54-48-55-47(59(32-36-16-20-41(63-10)21-17-36)33-37-18-22-42(64-11)23-19-37)46-53-30-43(60(46)56-48)44(61)39-28-35(2)45(52-29-39)58-26-24-38(25-27-58)31-57(9)49(62)66-50(3,4)5/h16-23,28-30,38,40,44,61H,14-15,24-27,31-34H2,1-13H3,(H,54,56).

What are the key properties of Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?

Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 938.30 g/mol, XLogP of 9.82, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[1-[tert-butyl(dimethyl)silyl]oxypentan-2-ylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 157021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157021792 — identifiers, structure, computed properties (public domain)

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