tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H49FN8O7 — CID 156637858

IUPACtert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc43)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cn2)cc1F
InChIInChI=1S/C38H49FN8O7/c1-36(2,3)52-33(48)44-25-12-11-15-45(20-25)28-18-40-27(23-13-14-29(51-10)26(39)16-23)17-24(28)19-46-22-43-30-31(46)41-21-42-32(30)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h13-14,16-18,21-22,25H,11-12,15,19-20H2,1-10H3,(H,44,48)/t25-/m1/s1
InChIKeySEXWVYZHLBIZJW-RUZDIDTESA-N
MW748.86 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156637858) has the molecular formula C38H49FN8O7 and a molecular weight of 748.86 g/mol. Its IUPAC name is tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156637858
Molecular FormulaC38H49FN8O7
Molecular Weight748.86 g/mol
Exact Mass748.37
IUPAC Nametert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(-c2cc(Cn3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc43)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cn2)cc1F
InChIInChI=1S/C38H49FN8O7/c1-36(2,3)52-33(48)44-25-12-11-15-45(20-25)28-18-40-27(23-13-14-29(51-10)26(39)16-23)17-24(28)19-46-22-43-30-31(46)41-21-42-32(30)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h13-14,16-18,21-22,25H,11-12,15,19-20H2,1-10H3,(H,44,48)/t25-/m1/s1
InChIKeySEXWVYZHLBIZJW-RUZDIDTESA-N
XLogP7.25
TPSA163.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-yl]carbamate
CID 170262177
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate
CID 176591491
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
CID 176591462
tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate
CID 176961176
4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
9-[[5-[(3R)-3-amino-3-(cyclopropyloxymethyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine;tert-butyl N-[1-(cyclopropyloxymethyl)-3-[6-(3,4-difluorophenyl)-4-(hydroxymethyl)-3-pyridinyl]cyclohexyl]carbamate;tert-butyl N-[9-[[5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-(cyclopropyloxymethyl)piperidin-3-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(7H-purin-6-yl)carbamate;methane;methyl 5-[3-(cyclopropyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(3,4-difluorophenyl)pyridine-4-carboxylate;methyl 2-(3,4-difluorophenyl)-5-fluoropyridine-4-carboxylate
CID 167560492
tert-butyl N-[(3R)-1-[2-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]piperidin-3-yl]carbamate
CID 166987167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156637858) is tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(-c2cc(Cn3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc43)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cn2)cc1F.
What is the InChIKey of tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SEXWVYZHLBIZJW-RUZDIDTESA-N. The full InChI is InChI=1S/C38H49FN8O7/c1-36(2,3)52-33(48)44-25-12-11-15-45(20-25)28-18-40-27(23-13-14-29(51-10)26(39)16-23)17-24(28)19-46-22-43-30-31(46)41-21-42-32(30)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h13-14,16-18,21-22,25H,11-12,15,19-20H2,1-10H3,(H,44,48)/t25-/m1/s1.
What are the key properties of tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 748.86 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).