tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate

C24H36N6O4 — CID 15946119

IUPACtert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCN(CCCC(=O)OC(C)(C)C)Cc1cnc2c3[nH]cnc3ncn12
InChIInChI=1S/C24H36N6O4/c1-23(2,3)33-18(31)9-7-11-29(12-8-10-19(32)34-24(4,5)6)14-17-13-25-22-20-21(27-15-26-20)28-16-30(17)22/h13,15-16H,7-12,14H2,1-6H3,(H,26,27)
InChIKeyOTSDCBFTNLNBEC-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.65
Rot. Bonds10

About tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate

tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate (PubChem CID 15946119) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate
PubChem CID15946119
Molecular FormulaC24H36N6O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC Nametert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCN(CCCC(=O)OC(C)(C)C)Cc1cnc2c3[nH]cnc3ncn12
InChIInChI=1S/C24H36N6O4/c1-23(2,3)33-18(31)9-7-11-29(12-8-10-19(32)34-24(4,5)6)14-17-13-25-22-20-21(27-15-26-20)28-16-30(17)22/h13,15-16H,7-12,14H2,1-6H3,(H,26,27)
InChIKeyOTSDCBFTNLNBEC-UHFFFAOYSA-N
XLogP3.65
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate with MolForge

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Related Compounds

1-(1H-imidazo[2,1-f]purin-7-yl)propan-2-one
CID 166485173
tert-butyl 4-(diethylamino)butanoate
CID 122660980
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
CID 157120920
ditert-butyl pentanedioate
CID 3016405
4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 71382387
tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate
CID 155175250
ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate
CID 166637570
tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
CID 44600958
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 6-amino-7H-purine-2-carboxylate
CID 135336272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate (CID 15946119) is tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate is CC(C)(C)OC(=O)CCCN(CCCC(=O)OC(C)(C)C)Cc1cnc2c3[nH]cnc3ncn12.
What is the InChIKey of tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate?
The InChIKey is OTSDCBFTNLNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4/c1-23(2,3)33-18(31)9-7-11-29(12-8-10-19(32)34-24(4,5)6)14-17-13-25-22-20-21(27-15-26-20)28-16-30(17)22/h13,15-16H,7-12,14H2,1-6H3,(H,26,27).
What are the key properties of tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate?
tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate has a molecular weight of 472.59 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1H-imidazo[2,1-f]purin-7-ylmethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 15946119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).