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

C42H54N8O6 — CID 157021672

IUPACtert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(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
InChIInChI=1S/C42H54N8O6/c1-9-10-29(3)55-40-45-39(49(26-30-11-15-33(53-7)16-12-30)27-31-13-17-34(54-8)18-14-31)38-44-25-35(50(38)46-40)36(51)32-23-28(2)37(43-24-32)47-19-21-48(22-20-47)41(52)56-42(4,5)6/h11-18,23-25,29,36,51H,9-10,19-22,26-27H2,1-8H3
InChIKeyNLMTYWGYVVKIMF-UHFFFAOYSA-N
MW766.94 g/mol
LogP6.76
Rot. Bonds14

About tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[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-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157021672) has the molecular formula C42H54N8O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID157021672
Molecular FormulaC42H54N8O6
Molecular Weight766.94 g/mol
Exact Mass766.42
IUPAC Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(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
InChIInChI=1S/C42H54N8O6/c1-9-10-29(3)55-40-45-39(49(26-30-11-15-33(53-7)16-12-30)27-31-13-17-34(54-8)18-14-31)38-44-25-35(50(38)46-40)36(51)32-23-28(2)37(43-24-32)47-19-21-48(22-20-47)41(52)56-42(4,5)6/h11-18,23-25,29,36,51H,9-10,19-22,26-27H2,1-8H3
InChIKeyNLMTYWGYVVKIMF-UHFFFAOYSA-N
XLogP6.76
TPSA139.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 157021790
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
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
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-propan-2-ylphenyl]piperazine-1-carboxylate
CID 157021755
4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentylimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylic acid
CID 175606882
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]piperidine-1-carboxylate
CID 157021832
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methanol
CID 157021669
tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777724
4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-chloro-2-pyridinyl]piperazine-1-carboxylic acid
CID 175606904
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157021802
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777737
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[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-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 157021672) is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[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-pentan-2-yloxyimidazo[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-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCCC(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-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NLMTYWGYVVKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O6/c1-9-10-29(3)55-40-45-39(49(26-30-11-15-33(53-7)16-12-30)27-31-13-17-34(54-8)18-14-31)38-44-25-35(50(38)46-40)36(51)32-23-28(2)37(43-24-32)47-19-21-48(22-20-47)41(52)56-42(4,5)6/h11-18,23-25,29,36,51H,9-10,19-22,26-27H2,1-8H3.
What are the key properties of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[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-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-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 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).