tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C18H26BrN5O2 — CID 171392999

IUPACtert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2c(Br)cn(C)c2n1
InChIInChI=1S/C18H26BrN5O2/c1-11-9-23(7-8-24(11)17(25)26-18(3,4)5)16-14-13(19)10-22(6)15(14)20-12(2)21-16/h10-11H,7-9H2,1-6H3
InChIKeyZNBGXEGTRQUMDJ-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 171392999) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID171392999
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Nametert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2c(Br)cn(C)c2n1
InChIInChI=1S/C18H26BrN5O2/c1-11-9-23(7-8-24(11)17(25)26-18(3,4)5)16-14-13(19)10-22(6)15(14)20-12(2)21-16/h10-11H,7-9H2,1-6H3
InChIKeyZNBGXEGTRQUMDJ-UHFFFAOYSA-N
XLogP3.48
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2S)-2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 134500707
tert-butyl 2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 89484186
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl 2-acetyl-4-(6-bromo-7-chloro-2-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 163747388
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 171392999) is tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c2c(Br)cn(C)c2n1.
What is the InChIKey of tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is ZNBGXEGTRQUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-11-9-23(7-8-24(11)17(25)26-18(3,4)5)16-14-13(19)10-22(6)15(14)20-12(2)21-16/h10-11H,7-9H2,1-6H3.
What are the key properties of tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171392999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).