2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C33H48BrN11O3Si — CID 158268809

IUPAC2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.Cc1nn(C)cc1Nc1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1
InChIInChI=1S/C17H27BrN4O2Si.C16H21N7O/c1-17(2,3)21-16(23)12-10-22(11-24-7-8-25(4,5)6)15-14(12)20-13(18)9-19-15;1-9-11(8-23(5)22-9)19-12-7-18-14-13(20-12)10(6-17-14)15(24)21-16(2,3)4/h9-10H,7-8,11H2,1-6H3,(H,21,23);6-8H,1-5H3,(H,17,18)(H,19,20)(H,21,24)
InChIKeyGITYCACWCZZDHU-UHFFFAOYSA-N
MW754.81 g/mol
LogP6.31
Rot. Bonds9

About 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158268809) has the molecular formula C33H48BrN11O3Si and a molecular weight of 754.81 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID158268809
Molecular FormulaC33H48BrN11O3Si
Molecular Weight754.81 g/mol
Exact Mass753.29
IUPAC Name2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.Cc1nn(C)cc1Nc1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1
InChIInChI=1S/C17H27BrN4O2Si.C16H21N7O/c1-17(2,3)21-16(23)12-10-22(11-24-7-8-25(4,5)6)15-14(12)20-13(18)9-19-15;1-9-11(8-23(5)22-9)19-12-7-18-14-13(20-12)10(6-17-14)15(24)21-16(2,3)4/h9-10H,7-8,11H2,1-6H3,(H,21,23);6-8H,1-5H3,(H,17,18)(H,19,20)(H,21,24)
InChIKeyGITYCACWCZZDHU-UHFFFAOYSA-N
XLogP6.31
TPSA169.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.81
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158268809) is 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(Br)nc12.Cc1nn(C)cc1Nc1cnc2[nH]cc(C(=O)NC(C)(C)C)c2n1.
What is the InChIKey of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GITYCACWCZZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2Si.C16H21N7O/c1-17(2,3)21-16(23)12-10-22(11-24-7-8-25(4,5)6)15-14(12)20-13(18)9-19-15;1-9-11(8-23(5)22-9)19-12-7-18-14-13(20-12)10(6-17-14)15(24)21-16(2,3)4/h9-10H,7-8,11H2,1-6H3,(H,21,23);6-8H,1-5H3,(H,17,18)(H,19,20)(H,21,24).
What are the key properties of 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 754.81 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).