methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate

C20H26N6O4 — CID 137371365

IUPACmethyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NC(C)C(=O)OC)c3n2)CC1(C)C
InChIInChI=1S/C20H26N6O4/c1-6-15(27)26-8-7-25(11-20(26,3)4)14-10-22-17-16(24-14)13(9-21-17)18(28)23-12(2)19(29)30-5/h6,9-10,12H,1,7-8,11H2,2-5H3,(H,21,22)(H,23,28)
InChIKeyUQTKRLDZCLSGPG-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.86
Rot. Bonds5

About methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate

methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate (PubChem CID 137371365) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate
PubChem CID137371365
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Namemethyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NC(C)C(=O)OC)c3n2)CC1(C)C
InChIInChI=1S/C20H26N6O4/c1-6-15(27)26-8-7-25(11-20(26,3)4)14-10-22-17-16(24-14)13(9-21-17)18(28)23-12(2)19(29)30-5/h6,9-10,12H,1,7-8,11H2,2-5H3,(H,21,22)(H,23,28)
InChIKeyUQTKRLDZCLSGPG-UHFFFAOYSA-N
XLogP0.86
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate with MolForge

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Related Compounds

2-Cyclopropyl-N-[(2r)-1-Oxo-1-(Piperidin-1-Yl)propan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 53385838
6-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-8-morpholin-4-ylimidazo[1,2-a]pyrazine-2-carboxamide
CID 70694723
2-cyclopropyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385837
N-[(2R)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53385938
2-cyclopropyl-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53389820
2-cyclopropyl-N-[(2R)-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58438580
US9617258, Example 251
CID 118115517
US9617258, Example 256
CID 118115597
US9617258, Example 233
CID 118115669
US9617258, Example 247
CID 118115787
US9617258, Example 243
CID 118115819
US9617258, Example 244
CID 118115824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate (CID 137371365) is methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate is C=CC(=O)N1CCN(c2cnc3[nH]cc(C(=O)NC(C)C(=O)OC)c3n2)CC1(C)C.
What is the InChIKey of methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate?
The InChIKey is UQTKRLDZCLSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-6-15(27)26-8-7-25(11-20(26,3)4)14-10-22-17-16(24-14)13(9-21-17)18(28)23-12(2)19(29)30-5/h6,9-10,12H,1,7-8,11H2,2-5H3,(H,21,22)(H,23,28).
What are the key properties of methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate?
methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate has a molecular weight of 414.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]propanoate is sourced from PubChem (CID 137371365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).