tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate

C58H57N13O6 — CID 137413122

IUPACtert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOC(C7CC7COc7ccc(-c8ncnc9nc(-c%10ccc(N%11CCOCC%11)cc%10)[nH]c89)cc7C#N)C6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C58H57N13O6/c1-58(2,3)77-57(72)70-18-16-44(17-19-70)76-47-15-9-38(27-40(47)30-60)50-52-56(64-34-62-50)68-54(66-52)36-6-12-43(13-7-36)71-22-25-74-48(31-71)45-28-41(45)32-75-46-14-8-37(26-39(46)29-59)49-51-55(63-33-61-49)67-53(65-51)35-4-10-42(11-5-35)69-20-23-73-24-21-69/h4-15,26-27,33-34,41,44-45,48H,16-25,28,31-32H2,1-3H3,(H,61,63,65,67)(H,62,64,66,68)
InChIKeyIURJPTHADQTNAY-UHFFFAOYSA-N
MW1032.18 g/mol
LogP8.97
Rot. Bonds12

About tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 137413122) has the molecular formula C58H57N13O6 and a molecular weight of 1032.18 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
PubChem CID137413122
Molecular FormulaC58H57N13O6
Molecular Weight1032.18 g/mol
Exact Mass1031.46
IUPAC Nametert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOC(C7CC7COc7ccc(-c8ncnc9nc(-c%10ccc(N%11CCOCC%11)cc%10)[nH]c89)cc7C#N)C6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C58H57N13O6/c1-58(2,3)77-57(72)70-18-16-44(17-19-70)76-47-15-9-38(27-40(47)30-60)50-52-56(64-34-62-50)68-54(66-52)36-6-12-43(13-7-36)71-22-25-74-48(31-71)45-28-41(45)32-75-46-14-8-37(26-39(46)29-59)49-51-55(63-33-61-49)67-53(65-51)35-4-10-42(11-5-35)69-20-23-73-24-21-69/h4-15,26-27,33-34,41,44-45,48H,16-25,28,31-32H2,1-3H3,(H,61,63,65,67)(H,62,64,66,68)
InChIKeyIURJPTHADQTNAY-UHFFFAOYSA-N
XLogP8.97
TPSA229.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.18
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 144973121
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
CID 118537348
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate (CID 137413122) is tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOC(C7CC7COc7ccc(-c8ncnc9nc(-c%10ccc(N%11CCOCC%11)cc%10)[nH]c89)cc7C#N)C6)cc5)[nH]c34)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is IURJPTHADQTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N13O6/c1-58(2,3)77-57(72)70-18-16-44(17-19-70)76-47-15-9-38(27-40(47)30-60)50-52-56(64-34-62-50)68-54(66-52)36-6-12-43(13-7-36)71-22-25-74-48(31-71)45-28-41(45)32-75-46-14-8-37(26-39(46)29-59)49-51-55(63-33-61-49)67-53(65-51)35-4-10-42(11-5-35)69-20-23-73-24-21-69/h4-15,26-27,33-34,41,44-45,48H,16-25,28,31-32H2,1-3H3,(H,61,63,65,67)(H,62,64,66,68).
What are the key properties of tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 1032.18 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 137413122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).