tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C24H29BrN4O2 — CID 150431394

IUPACtert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESC[C@@H]1CN(C)CCN1c1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29BrN4O2/c1-16-14-27(5)10-11-28(16)19-8-6-17(7-9-19)18-12-20-21(25)15-29(22(20)26-13-18)23(30)31-24(2,3)4/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m1/s1
InChIKeyHJVSEYWIYFYJTF-MRXNPFEDSA-N
MW485.43 g/mol
LogP5.39
Rot. Bonds2

About tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 150431394) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID150431394
Molecular FormulaC24H29BrN4O2
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Nametert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESC[C@@H]1CN(C)CCN1c1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29BrN4O2/c1-16-14-27(5)10-11-28(16)19-8-6-17(7-9-19)18-12-20-21(25)15-29(22(20)26-13-18)23(30)31-24(2,3)4/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m1/s1
InChIKeyHJVSEYWIYFYJTF-MRXNPFEDSA-N
XLogP5.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 175130230
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CID 68935566
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
CID 172569710
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
CID 175124591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 150431394) is tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is C[C@@H]1CN(C)CCN1c1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is HJVSEYWIYFYJTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c1-16-14-27(5)10-11-28(16)19-8-6-17(7-9-19)18-12-20-21(25)15-29(22(20)26-13-18)23(30)31-24(2,3)4/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 485.43 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 150431394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).