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

C37H51N7O5 — CID 155777759

IUPACtert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCCC(C)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C37H51N7O5/c1-8-9-25(2)39-35-40-34(43(23-26-10-14-29(47-6)15-11-26)24-27-12-16-30(48-7)17-13-27)33-38-22-31(44(33)41-35)32(45)28-18-20-42(21-19-28)36(46)49-37(3,4)5/h10-17,22,25,28,32,45H,8-9,18-21,23-24H2,1-7H3,(H,39,41)
InChIKeyNFHPHYUYSQOSHE-UHFFFAOYSA-N
MW673.86 g/mol
LogP6.63
Rot. Bonds13

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

tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 155777759) has the molecular formula C37H51N7O5 and a molecular weight of 673.86 g/mol. Its IUPAC name is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)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-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID155777759
Molecular FormulaC37H51N7O5
Molecular Weight673.86 g/mol
Exact Mass673.40
IUPAC Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCCCC(C)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)n2n1
InChIInChI=1S/C37H51N7O5/c1-8-9-25(2)39-35-40-34(43(23-26-10-14-29(47-6)15-11-26)24-27-12-16-30(48-7)17-13-27)33-38-22-31(44(33)41-35)32(45)28-18-20-42(21-19-28)36(46)49-37(3,4)5/h10-17,22,25,28,32,45H,8-9,18-21,23-24H2,1-7H3,(H,39,41)
InChIKeyNFHPHYUYSQOSHE-UHFFFAOYSA-N
XLogP6.63
TPSA126.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate with MolForge

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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
(2S)-2-[[3-(6-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
CID 126469562
US10308652, Example 24
CID 146047797
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
US10308652, Example 51
CID 146047820
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-(5-Methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 58857575
2-[[3-(4-Methoxyphenyl) imidazo[1,2-b]pyridazin-6-yl]amino] butan-1-ol
CID 58857597
2-[[3-(3-Methoxyphenyl) imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 58857714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)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-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 155777759) is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)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-(pentan-2-ylamino)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-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is CCCC(C)Nc1nc(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-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is NFHPHYUYSQOSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O5/c1-8-9-25(2)39-35-40-34(43(23-26-10-14-29(47-6)15-11-26)24-27-12-16-30(48-7)17-13-27)33-38-22-31(44(33)41-35)32(45)28-18-20-42(21-19-28)36(46)49-37(3,4)5/h10-17,22,25,28,32,45H,8-9,18-21,23-24H2,1-7H3,(H,39,41).
What are the key properties of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 673.86 g/mol, XLogP of 6.63, 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-(pentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155777759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).