tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate

C45H61N9O5 — CID 157021673

IUPACtert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCCC[C@H](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
InChIInChI=1S/C45H61N9O5/c1-10-11-31(3)48-43-49-42(53(28-32-12-16-36(57-8)17-13-32)29-33-14-18-37(58-9)19-15-33)41-47-26-38(54(41)50-43)39(55)35-24-30(2)40(46-25-35)52-22-20-34(21-23-52)27-51(7)44(56)59-45(4,5)6/h12-19,24-26,31,34,39,55H,10-11,20-23,27-29H2,1-9H3,(H,48,50)/t31-,39?/m0/s1
InChIKeyDYTZPEQSCMODHG-DILFZRPZSA-N
MW808.04 g/mol
LogP7.82
Rot. Bonds16

About tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 157021673) has the molecular formula C45H61N9O5 and a molecular weight of 808.04 g/mol. Its IUPAC name is tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate
PubChem CID157021673
Molecular FormulaC45H61N9O5
Molecular Weight808.04 g/mol
Exact Mass807.48
IUPAC Nametert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCCC[C@H](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
InChIInChI=1S/C45H61N9O5/c1-10-11-31(3)48-43-49-42(53(28-32-12-16-36(57-8)17-13-32)29-33-14-18-37(58-9)19-15-33)41-47-26-38(54(41)50-43)39(55)35-24-30(2)40(46-25-35)52-22-20-34(21-23-52)27-51(7)44(56)59-45(4,5)6/h12-19,24-26,31,34,39,55H,10-11,20-23,27-29H2,1-9H3,(H,48,50)/t31-,39?/m0/s1
InChIKeyDYTZPEQSCMODHG-DILFZRPZSA-N
XLogP7.82
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.04
LogP ≤ 57.82
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 N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate (CID 157021673) is tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate is CCC[C@H](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-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is DYTZPEQSCMODHG-DILFZRPZSA-N. The full InChI is InChI=1S/C45H61N9O5/c1-10-11-31(3)48-43-49-42(53(28-32-12-16-36(57-8)17-13-32)29-33-14-18-37(58-9)19-15-33)41-47-26-38(54(41)50-43)39(55)35-24-30(2)40(46-25-35)52-22-20-34(21-23-52)27-51(7)44(56)59-45(4,5)6/h12-19,24-26,31,34,39,55H,10-11,20-23,27-29H2,1-9H3,(H,48,50)/t31-,39?/m0/s1.
What are the key properties of tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 808.04 g/mol, XLogP of 7.82, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[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]piperidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 157021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).