tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

C58H64BClN8O10 — CID 158041126

IUPACtert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1.COC(=O)c1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1
InChIInChI=1S/C26H26N4O4.C18H28BNO4.C14H10ClN3O2/c1-26(2,3)34-25(32)27-14-16-5-7-18(8-6-16)22-20-13-21(30-23(20)29-15-28-22)17-9-11-19(12-10-17)24(31)33-4;1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-20-14(19)9-4-2-8(3-5-9)11-6-10-12(15)16-7-17-13(10)18-11/h5-13,15H,14H2,1-4H3,(H,27,32)(H,28,29,30);8-11H,12H2,1-7H3,(H,20,21);2-7H,1H3,(H,16,17,18)
InChIKeyFIJCCLHYBQNRAC-UHFFFAOYSA-N
MW1079.46 g/mol
LogP11.18
Rot. Bonds10

About tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 158041126) has the molecular formula C58H64BClN8O10 and a molecular weight of 1079.46 g/mol. Its IUPAC name is tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID158041126
Molecular FormulaC58H64BClN8O10
Molecular Weight1079.46 g/mol
Exact Mass1078.45
IUPAC Nametert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1.COC(=O)c1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1
InChIInChI=1S/C26H26N4O4.C18H28BNO4.C14H10ClN3O2/c1-26(2,3)34-25(32)27-14-16-5-7-18(8-6-16)22-20-13-21(30-23(20)29-15-28-22)17-9-11-19(12-10-17)24(31)33-4;1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-20-14(19)9-4-2-8(3-5-9)11-6-10-12(15)16-7-17-13(10)18-11/h5-13,15H,14H2,1-4H3,(H,27,32)(H,28,29,30);8-11H,12H2,1-7H3,(H,20,21);2-7H,1H3,(H,16,17,18)
InChIKeyFIJCCLHYBQNRAC-UHFFFAOYSA-N
XLogP11.18
TPSA230.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.46
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate with MolForge

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Related Compounds

tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
CID 144862993
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
CID 159025030
CID 159025030
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-methylpyrimidine
CID 161443949
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (CID 158041126) is tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1.COC(=O)c1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1.
What is the InChIKey of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is FIJCCLHYBQNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C18H28BNO4.C14H10ClN3O2/c1-26(2,3)34-25(32)27-14-16-5-7-18(8-6-16)22-20-13-21(30-23(20)29-15-28-22)17-9-11-19(12-10-17)24(31)33-4;1-16(2,3)22-15(21)20-12-13-8-10-14(11-9-13)19-23-17(4,5)18(6,7)24-19;1-20-14(19)9-4-2-8(3-5-9)11-6-10-12(15)16-7-17-13(10)18-11/h5-13,15H,14H2,1-4H3,(H,27,32)(H,28,29,30);8-11H,12H2,1-7H3,(H,20,21);2-7H,1H3,(H,16,17,18).
What are the key properties of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 1079.46 g/mol, XLogP of 11.18, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 158041126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).