tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

C19H23N7O3 — CID 122697128

IUPACtert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(/C=C(/C#N)C(N)=O)c3n2)CC1
InChIInChI=1S/C19H23N7O3/c1-19(2,3)29-18(28)26-6-4-25(5-7-26)14-11-23-17-15(24-14)13(10-22-17)8-12(9-20)16(21)27/h8,10-11H,4-7H2,1-3H3,(H2,21,27)(H,22,23)/b12-8-
InChIKeyOMWATMWBYDUJFQ-WQLSENKSSA-N
MW397.44 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 122697128) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID122697128
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(/C=C(/C#N)C(N)=O)c3n2)CC1
InChIInChI=1S/C19H23N7O3/c1-19(2,3)29-18(28)26-6-4-25(5-7-26)14-11-23-17-15(24-14)13(10-22-17)8-12(9-20)16(21)27/h8,10-11H,4-7H2,1-3H3,(H2,21,27)(H,22,23)/b12-8-
InChIKeyOMWATMWBYDUJFQ-WQLSENKSSA-N
XLogP1.41
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 118267353
ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 122705515
(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267648
(E)-3-[2-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267673
(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267672
(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267930
3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87522008
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 145183130
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate (CID 122697128) is tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(/C=C(/C#N)C(N)=O)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is OMWATMWBYDUJFQ-WQLSENKSSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-19(2,3)29-18(28)26-6-4-25(5-7-26)14-11-23-17-15(24-14)13(10-22-17)8-12(9-20)16(21)27/h8,10-11H,4-7H2,1-3H3,(H2,21,27)(H,22,23)/b12-8-.
What are the key properties of tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122697128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).