tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

C21H29BrN8O3S — CID 90271919

IUPACtert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCSc1nc(NN)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2Br)n1
InChIInChI=1S/C21H29BrN8O3S/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)12-5-6-14(13(22)11-12)25-17-15(16(23)31)18(28-24)27-19(26-17)34-4/h5-6,11H,7-10,24H2,1-4H3,(H2,23,31)(H2,25,26,27,28)
InChIKeyOIJORGYWIMCYEP-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 90271919) has the molecular formula C21H29BrN8O3S and a molecular weight of 553.49 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID90271919
Molecular FormulaC21H29BrN8O3S
Molecular Weight553.49 g/mol
Exact Mass552.13
IUPAC Nametert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCSc1nc(NN)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2Br)n1
InChIInChI=1S/C21H29BrN8O3S/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)12-5-6-14(13(22)11-12)25-17-15(16(23)31)18(28-24)27-19(26-17)34-4/h5-6,11H,7-10,24H2,1-4H3,(H2,23,31)(H2,25,26,27,28)
InChIKeyOIJORGYWIMCYEP-UHFFFAOYSA-N
XLogP3.15
TPSA151.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 90272113
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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tert-butyl 4-(5-bromo-3-hydrazinylpyrazin-2-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate (CID 90271919) is tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is CSc1nc(NN)c(C(N)=O)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2Br)n1.
What is the InChIKey of tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is OIJORGYWIMCYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN8O3S/c1-21(2,3)33-20(32)30-9-7-29(8-10-30)12-5-6-14(13(22)11-12)25-17-15(16(23)31)18(28-24)27-19(26-17)34-4/h5-6,11H,7-10,24H2,1-4H3,(H2,23,31)(H2,25,26,27,28).
What are the key properties of tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 553.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-4-[(5-carbamoyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90271919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).