(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate

C50H50BBrN8O10S2 — CID 162256677

IUPAC(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate
SMILESCS(=O)(=O)c1ccc(-c2ccc(COC(=O)NC3(c4ccnc(C#N)n4)CCCC3)cc2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.N#Cc1nccc(C2(NC(=O)OCc3ccc(Br)cc3)CCCC2)n1
InChIInChI=1S/C25H24N4O4S.C18H17BrN4O2.C7H9BO4S/c1-34(31,32)21-10-8-20(9-11-21)19-6-4-18(5-7-19)17-33-24(30)29-25(13-2-3-14-25)22-12-15-27-23(16-26)28-22;19-14-5-3-13(4-6-14)12-25-17(24)23-18(8-1-2-9-18)15-7-10-21-16(11-20)22-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-12,15H,2-3,13-14,17H2,1H3,(H,29,30);3-7,10H,1-2,8-9,12H2,(H,23,24);2-5,9-10H,1H3
InChIKeyZYRLHSJDXBDIIC-UHFFFAOYSA-N
MW1077.85 g/mol
LogP6.69
Rot. Bonds12

About (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate

(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate (PubChem CID 162256677) has the molecular formula C50H50BBrN8O10S2 and a molecular weight of 1077.85 g/mol. Its IUPAC name is (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate
PubChem CID162256677
Molecular FormulaC50H50BBrN8O10S2
Molecular Weight1077.85 g/mol
Exact Mass1076.24
IUPAC Name(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate
SMILESCS(=O)(=O)c1ccc(-c2ccc(COC(=O)NC3(c4ccnc(C#N)n4)CCCC3)cc2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.N#Cc1nccc(C2(NC(=O)OCc3ccc(Br)cc3)CCCC2)n1
InChIInChI=1S/C25H24N4O4S.C18H17BrN4O2.C7H9BO4S/c1-34(31,32)21-10-8-20(9-11-21)19-6-4-18(5-7-19)17-33-24(30)29-25(13-2-3-14-25)22-12-15-27-23(16-26)28-22;19-14-5-3-13(4-6-14)12-25-17(24)23-18(8-1-2-9-18)15-7-10-21-16(11-20)22-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-12,15H,2-3,13-14,17H2,1H3,(H,29,30);3-7,10H,1-2,8-9,12H2,(H,23,24);2-5,9-10H,1H3
InChIKeyZYRLHSJDXBDIIC-UHFFFAOYSA-N
XLogP6.69
TPSA284.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.85
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate?
The IUPAC name of (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate (CID 162256677) is (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate.
What is the SMILES notation for (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate?
The canonical SMILES for (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate is CS(=O)(=O)c1ccc(-c2ccc(COC(=O)NC3(c4ccnc(C#N)n4)CCCC3)cc2)cc1.CS(=O)(=O)c1ccc(B(O)O)cc1.N#Cc1nccc(C2(NC(=O)OCc3ccc(Br)cc3)CCCC2)n1.
What is the InChIKey of (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate?
The InChIKey is ZYRLHSJDXBDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S.C18H17BrN4O2.C7H9BO4S/c1-34(31,32)21-10-8-20(9-11-21)19-6-4-18(5-7-19)17-33-24(30)29-25(13-2-3-14-25)22-12-15-27-23(16-26)28-22;19-14-5-3-13(4-6-14)12-25-17(24)23-18(8-1-2-9-18)15-7-10-21-16(11-20)22-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-12,15H,2-3,13-14,17H2,1H3,(H,29,30);3-7,10H,1-2,8-9,12H2,(H,23,24);2-5,9-10H,1H3.
What are the key properties of (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate?
(4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate has a molecular weight of 1077.85 g/mol, XLogP of 6.69, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate;(4-methylsulfonylphenyl)boronic acid;[4-(4-methylsulfonylphenyl)phenyl]methyl N-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]carbamate is sourced from PubChem (CID 162256677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).