tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

C48H68N8O7Si — CID 157021641

About tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157021641) has the molecular formula C48H68N8O7Si and a molecular weight of 897.21 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 157021641
• Molecular Formula: C48H68N8O7Si
• Molecular Weight: 897.21 g/mol
• Exact Mass: 896.50
• IUPAC Name: tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC[C@@H](CCO[Si](C)(C)C(C)(C)C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
• InChI: InChI=1S/C48H68N8O7Si/c1-13-37(22-27-61-64(11,12)48(6,7)8)62-45-51-44(55(31-34-14-18-38(59-9)19-15-34)32-35-16-20-39(60-10)21-17-35)43-50-30-40(56(43)52-45)41(57)36-28-33(2)42(49-29-36)53-23-25-54(26-24-53)46(58)63-47(3,4)5/h14-21,28-30,37,41,57H,13,22-27,31-32H2,1-12H3/t37-,41?/m0/s1
• InChIKey: RQVZJNMDUWHRDC-ZGLUAFTOSA-N
• XLogP: 8.76
• TPSA: 149.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.21
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 157021641) is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CC[C@@H](CCO[Si](C)(C)C(C)(C)C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1.

What is the InChIKey of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is RQVZJNMDUWHRDC-ZGLUAFTOSA-N. The full InChI is InChI=1S/C48H68N8O7Si/c1-13-37(22-27-61-64(11,12)48(6,7)8)62-45-51-44(55(31-34-14-18-38(59-9)19-15-34)32-35-16-20-39(60-10)21-17-35)43-50-30-40(56(43)52-45)41(57)36-28-33(2)42(49-29-36)53-23-25-54(26-24-53)46(58)63-47(3,4)5/h14-21,28-30,37,41,57H,13,22-27,31-32H2,1-12H3/t37-,41?/m0/s1.

What are the key properties of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 897.21 g/mol, XLogP of 8.76, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).