7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C42H49Br2ClN10O8S2 — CID 159523200

IUPAC7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21
InChIInChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15;13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1-7H;7H,4-6,10H2,1-3H3
InChIKeyMCBJIEHYEFZBNA-UHFFFAOYSA-N
MW1081.31 g/mol
LogP7.89
Rot. Bonds6

About 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 159523200) has the molecular formula C42H49Br2ClN10O8S2 and a molecular weight of 1081.31 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID159523200
Molecular FormulaC42H49Br2ClN10O8S2
Molecular Weight1081.31 g/mol
Exact Mass1078.12
IUPAC Name7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21
InChIInChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15;13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1-7H;7H,4-6,10H2,1-3H3
InChIKeyMCBJIEHYEFZBNA-UHFFFAOYSA-N
XLogP7.89
TPSA226.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.31
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118525046
tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118525047
Tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118525126
tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118525209
CID 157538892
CID 157538892
7-(Benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159046672
tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethynylbenzene
CID 159253875
5-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl N-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 167551515
5-Bromo-4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;tert-butyl 4-[3-[[[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 169718538

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 159523200) is 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MCBJIEHYEFZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-10-9-14(12-26)25-18-16-11-17(22)27(19(16)24-13-23-18)32(29,30)15-7-5-4-6-8-15;13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,23,24,25);1-7H;7H,4-6,10H2,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 1081.31 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159523200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).