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

C42H49Br2ClN10O8S2 — CID 159046672

IUPAC7-(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
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21
InChIInChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)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)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyJWSYCMMRFUTFPA-UHFFFAOYSA-N
MW1081.31 g/mol
LogP7.40
Rot. Bonds5

About 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

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 (PubChem CID 159046672) 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 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name7-(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
PubChem CID159046672
Molecular FormulaC42H49Br2ClN10O8S2
Molecular Weight1081.31 g/mol
Exact Mass1078.12
IUPAC Name7-(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
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21
InChIInChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)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)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyJWSYCMMRFUTFPA-UHFFFAOYSA-N
XLogP7.40
TPSA204.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.31
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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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 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 118525192
tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118525209
Tert-butyl 4-[[6-[1-[4-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-6-chloropyrimidin-2-yl]phenyl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134456990
CID 157538892
CID 157538892
tert-butyl N-[[6-[(2,6-dichloro-3-pyridinyl)amino]-1-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methyl]-N-methylcarbamate;N-(2,6-dichloro-3-pyridinyl)-1-(3-fluorophenyl)sulfonyl-3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-6-amine
CID 157656833
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
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
benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
CID 160722855
1-(benzenesulfonyl)-3-(5-bromo-2-chloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-bromopyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161822176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.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 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is JWSYCMMRFUTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S.C12H7BrClN3O2S.C9H18N2O2/c1-21(2,3)31-20(28)26-11-9-25(10-12-26)18-16-13-17(22)27(19(16)24-14-23-18)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)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1081.31 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 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 4-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 159046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).