tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C42H54N8O6 — CID 157021651

About tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 157021651) has the molecular formula C42H54N8O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 157021651
• Molecular Formula: C42H54N8O6
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.42
• IUPAC Name: tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c(C)c3)n2n1
• InChI: InChI=1S/C42H54N8O6/c1-9-10-21-55-40-45-39(48(26-30-11-15-33(53-7)16-12-30)27-31-13-17-34(54-8)18-14-31)38-44-24-35(50(38)46-40)36(51)32-22-28(2)37(43-23-32)47-19-20-49(29(3)25-47)41(52)56-42(4,5)6/h11-18,22-24,29,36,51H,9-10,19-21,25-27H2,1-8H3/t29-,36?/m0/s1
• InChIKey: DPRFQFKLQDLRLS-FIMWSPJOSA-N
• XLogP: 6.76
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 157021651) is tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c(C)c3)n2n1.

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

The InChIKey is DPRFQFKLQDLRLS-FIMWSPJOSA-N. The full InChI is InChI=1S/C42H54N8O6/c1-9-10-21-55-40-45-39(48(26-30-11-15-33(53-7)16-12-30)27-31-13-17-34(54-8)18-14-31)38-44-24-35(50(38)46-40)36(51)32-22-28(2)37(43-23-32)47-19-20-49(29(3)25-47)41(52)56-42(4,5)6/h11-18,22-24,29,36,51H,9-10,19-21,25-27H2,1-8H3/t29-,36?/m0/s1.

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

tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 766.94 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157021651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).