tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid

C103H126BIN18O9 — CID 161122507

IUPACtert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)C2)C1.CC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(I)c5c(N)ncnc54)CC3)C2)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCC3(CCNC3)C2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H44N6O3.C31H36N6O.C24H35IN6O2.C12H11BO3/c1-35(2,3)45-34(43)41-20-18-36(23-41)17-19-40(22-36)26-11-13-27(14-12-26)42-21-30(31-32(37)38-24-39-33(31)42)25-9-15-29(16-10-25)44-28-7-5-4-6-8-28;32-29-28-27(22-6-12-26(13-7-22)38-25-4-2-1-3-5-25)18-37(30(28)35-21-34-29)24-10-8-23(9-11-24)36-17-15-31(20-36)14-16-33-19-31;1-23(2,3)33-22(32)30-11-9-24(14-30)8-10-29(13-24)16-4-6-17(7-5-16)31-12-18(25)19-20(26)27-15-28-21(19)31;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h4-10,15-16,21,24,26-27H,11-14,17-20,22-23H2,1-3H3,(H2,37,38,39);1-7,12-13,18,21,23-24,33H,8-11,14-17,19-20H2,(H2,32,34,35);12,15-17H,4-11,13-14H2,1-3H3,(H2,26,27,28);1-9,14-15H
InChIKeyULDCLALZZIEGDW-UHFFFAOYSA-N
MW1897.97 g/mol
LogP18.52
Rot. Bonds15

About tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid

tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid (PubChem CID 161122507) has the molecular formula C103H126BIN18O9 and a molecular weight of 1897.97 g/mol. Its IUPAC name is tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid
PubChem CID161122507
Molecular FormulaC103H126BIN18O9
Molecular Weight1897.97 g/mol
Exact Mass1896.91
IUPAC Nametert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)C2)C1.CC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(I)c5c(N)ncnc54)CC3)C2)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCC3(CCNC3)C2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H44N6O3.C31H36N6O.C24H35IN6O2.C12H11BO3/c1-35(2,3)45-34(43)41-20-18-36(23-41)17-19-40(22-36)26-11-13-27(14-12-26)42-21-30(31-32(37)38-24-39-33(31)42)25-9-15-29(16-10-25)44-28-7-5-4-6-8-28;32-29-28-27(22-6-12-26(13-7-22)38-25-4-2-1-3-5-25)18-37(30(28)35-21-34-29)24-10-8-23(9-11-24)36-17-15-31(20-36)14-16-33-19-31;1-23(2,3)33-22(32)30-11-9-24(14-30)8-10-29(13-24)16-4-6-17(7-5-16)31-12-18(25)19-20(26)27-15-28-21(19)31;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h4-10,15-16,21,24,26-27H,11-14,17-20,22-23H2,1-3H3,(H2,37,38,39);1-7,12-13,18,21,23-24,33H,8-11,14-17,19-20H2,(H2,32,34,35);12,15-17H,4-11,13-14H2,1-3H3,(H2,26,27,28);1-9,14-15H
InChIKeyULDCLALZZIEGDW-UHFFFAOYSA-N
XLogP18.52
TPSA319.17 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001897.97
LogP ≤ 518.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid with MolForge

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Related Compounds

tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane
CID 156857417
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160916178
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
CID 158538077
CID 158538077
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90439936
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid?
The IUPAC name of tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid (CID 161122507) is tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid.
What is the SMILES notation for tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid?
The canonical SMILES for tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)C2)C1.CC(C)(C)OC(=O)N1CCC2(CCN(C3CCC(n4cc(I)c5c(N)ncnc54)CC3)C2)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCC3(CCNC3)C2)CC1.OB(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid?
The InChIKey is ULDCLALZZIEGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3.C31H36N6O.C24H35IN6O2.C12H11BO3/c1-35(2,3)45-34(43)41-20-18-36(23-41)17-19-40(22-36)26-11-13-27(14-12-26)42-21-30(31-32(37)38-24-39-33(31)42)25-9-15-29(16-10-25)44-28-7-5-4-6-8-28;32-29-28-27(22-6-12-26(13-7-22)38-25-4-2-1-3-5-25)18-37(30(28)35-21-34-29)24-10-8-23(9-11-24)36-17-15-31(20-36)14-16-33-19-31;1-23(2,3)33-22(32)30-11-9-24(14-30)8-10-29(13-24)16-4-6-17(7-5-16)31-12-18(25)19-20(26)27-15-28-21(19)31;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h4-10,15-16,21,24,26-27H,11-14,17-20,22-23H2,1-3H3,(H2,37,38,39);1-7,12-13,18,21,23-24,33H,8-11,14-17,19-20H2,(H2,32,34,35);12,15-17H,4-11,13-14H2,1-3H3,(H2,26,27,28);1-9,14-15H.
What are the key properties of tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid?
tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid has a molecular weight of 1897.97 g/mol, XLogP of 18.52, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 161122507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).