tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate

C36H49N7O5 — CID 155777732

IUPACtert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C36H49N7O5/c1-7-8-19-37-34-39-33(42(23-25-9-13-28(46-5)14-10-25)24-26-11-15-29(47-6)16-12-26)32-38-22-30(43(32)40-34)31(44)27-17-20-41(21-18-27)35(45)48-36(2,3)4/h9-16,22,27,31,44H,7-8,17-21,23-24H2,1-6H3,(H,37,40)
InChIKeyGMIZVJLEFWUFPJ-UHFFFAOYSA-N
MW659.83 g/mol
LogP6.24
Rot. Bonds13

About tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 155777732) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID155777732
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C36H49N7O5/c1-7-8-19-37-34-39-33(42(23-25-9-13-28(46-5)14-10-25)24-26-11-15-29(47-6)16-12-26)32-38-22-30(43(32)40-34)31(44)27-17-20-41(21-18-27)35(45)48-36(2,3)4/h9-16,22,27,31,44H,7-8,17-21,23-24H2,1-6H3,(H,37,40)
InChIKeyGMIZVJLEFWUFPJ-UHFFFAOYSA-N
XLogP6.24
TPSA126.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(6-Methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 44530416
2-[4-[[[3-[3-(Trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethanol
CID 66597974
1-Methyl-4-(((3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)piperidin-4-ol
CID 66598069
tert-butyl N-[(2R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamate
CID 117893502
3-[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol
CID 58857887
4-[6-[(4-Methoxyphenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135900158
BioFocus 229_0254_0196
CID 9549294
4-[[3-(3-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 24992926
2-[[3-(4-Methoxyphenyl) imidazo[1,2-b]pyridazin-6-yl]amino] butan-1-ol
CID 58857597
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 58857870
3-[[3-(4-Phenoxyphenyl) imidazo[1,2-b]pyridazin-6-yl]amino] propan-1-ol
CID 126471579
tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
CID 25122993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 155777732) is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is CCCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1.
What is the InChIKey of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is GMIZVJLEFWUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-7-8-19-37-34-39-33(42(23-25-9-13-28(46-5)14-10-25)24-26-11-15-29(47-6)16-12-26)32-38-22-30(43(32)40-34)31(44)27-17-20-41(21-18-27)35(45)48-36(2,3)4/h9-16,22,27,31,44H,7-8,17-21,23-24H2,1-6H3,(H,37,40).
What are the key properties of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 659.83 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(butylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155777732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).