tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine

C56H63BClN8O4- — CID 158083240

IUPACtert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.Clc1nc2nccn2cc1-c1ccccc1.NC1(c2ccc(-c3nc4nccn4cc3-c3ccccc3)cc2)CCC1.[CH3-]
InChIInChI=1S/C22H20N4.C21H32BNO4.C12H8ClN3.CH3/c23-22(11-4-12-22)18-9-7-17(8-10-18)20-19(16-5-2-1-3-6-16)15-26-14-13-24-21(26)25-20;1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22;13-11-10(9-4-2-1-3-5-9)8-16-7-6-14-12(16)15-11;/h1-3,5-10,13-15H,4,11-12,23H2;9-12H,8,13-14H2,1-7H3,(H,23,24);1-8H;1H3/q;;;-1
InChIKeyFNEZQQUEDHYZKW-UHFFFAOYSA-N
MW958.44 g/mol
LogP11.79
Rot. Bonds7

About tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine (PubChem CID 158083240) has the molecular formula C56H63BClN8O4- and a molecular weight of 958.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
PubChem CID158083240
Molecular FormulaC56H63BClN8O4-
Molecular Weight958.44 g/mol
Exact Mass957.48
IUPAC Nametert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.Clc1nc2nccn2cc1-c1ccccc1.NC1(c2ccc(-c3nc4nccn4cc3-c3ccccc3)cc2)CCC1.[CH3-]
InChIInChI=1S/C22H20N4.C21H32BNO4.C12H8ClN3.CH3/c23-22(11-4-12-22)18-9-7-17(8-10-18)20-19(16-5-2-1-3-6-16)15-26-14-13-24-21(26)25-20;1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22;13-11-10(9-4-2-1-3-5-9)8-16-7-6-14-12(16)15-11;/h1-3,5-10,13-15H,4,11-12,23H2;9-12H,8,13-14H2,1-7H3,(H,23,24);1-8H;1H3/q;;;-1
InChIKeyFNEZQQUEDHYZKW-UHFFFAOYSA-N
XLogP11.79
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.44
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(1-aminocyclobutyl)phenyl]-6-phenyl-3H-pyrido[2,3-d]pyrimidin-4-one;tert-butyl N-[1-[4-(4-methoxy-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;7-chloro-4-methoxy-6-phenylpyrido[2,3-d]pyrimidine;4-chloro-6-phenyl-8H-pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 159453465
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 158821519
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
CID 89265260
tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
CID 167722202
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-(5-amino-3-chloropyrazin-2-yl)phenyl]cyclobutyl]carbamate
CID 56954771
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86683592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine (CID 158083240) is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine is CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.Clc1nc2nccn2cc1-c1ccccc1.NC1(c2ccc(-c3nc4nccn4cc3-c3ccccc3)cc2)CCC1.[CH3-].
What is the InChIKey of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine?
The InChIKey is FNEZQQUEDHYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4.C21H32BNO4.C12H8ClN3.CH3/c23-22(11-4-12-22)18-9-7-17(8-10-18)20-19(16-5-2-1-3-6-16)15-26-14-13-24-21(26)25-20;1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22;13-11-10(9-4-2-1-3-5-9)8-16-7-6-14-12(16)15-11;/h1-3,5-10,13-15H,4,11-12,23H2;9-12H,8,13-14H2,1-7H3,(H,23,24);1-8H;1H3/q;;;-1.
What are the key properties of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine?
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine has a molecular weight of 958.44 g/mol, XLogP of 11.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 158083240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).