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

C42H55N9O5 — CID 157021559

IUPACtert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC[C@H](C)Nc1nc(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/C42H55N9O5/c1-9-10-29(3)45-40-46-39(50(26-30-11-15-33(54-7)16-12-30)27-31-13-17-34(55-8)18-14-31)38-44-25-35(51(38)47-40)36(52)32-23-28(2)37(43-24-32)48-19-21-49(22-20-48)41(53)56-42(4,5)6/h11-18,23-25,29,36,52H,9-10,19-22,26-27H2,1-8H3,(H,45,47)/t29-,36?/m0/s1
InChIKeyGPRLOZMNXNEIAQ-FIMWSPJOSA-N
MW765.96 g/mol
LogP6.79
Rot. Bonds14

About tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157021559) has the molecular formula C42H55N9O5 and a molecular weight of 765.96 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID157021559
Molecular FormulaC42H55N9O5
Molecular Weight765.96 g/mol
Exact Mass765.43
IUPAC Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC[C@H](C)Nc1nc(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/C42H55N9O5/c1-9-10-29(3)45-40-46-39(50(26-30-11-15-33(54-7)16-12-30)27-31-13-17-34(55-8)18-14-31)38-44-25-35(51(38)47-40)36(52)32-23-28(2)37(43-24-32)48-19-21-49(22-20-48)41(53)56-42(4,5)6/h11-18,23-25,29,36,52H,9-10,19-22,26-27H2,1-8H3,(H,45,47)/t29-,36?/m0/s1
InChIKeyGPRLOZMNXNEIAQ-FIMWSPJOSA-N
XLogP6.79
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 157021559) is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCC[C@H](C)Nc1nc(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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GPRLOZMNXNEIAQ-FIMWSPJOSA-N. The full InChI is InChI=1S/C42H55N9O5/c1-9-10-29(3)45-40-46-39(50(26-30-11-15-33(54-7)16-12-30)27-31-13-17-34(55-8)18-14-31)38-44-25-35(51(38)47-40)36(52)32-23-28(2)37(43-24-32)48-19-21-49(22-20-48)41(53)56-42(4,5)6/h11-18,23-25,29,36,52H,9-10,19-22,26-27H2,1-8H3,(H,45,47)/t29-,36?/m0/s1.
What are the key properties of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[[(2S)-pentan-2-yl]amino]imidazo[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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 765.96 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).