2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

C19H26N6O3 — CID 118267353

IUPAC2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)12-28-18(27)25-8-6-24(7-9-25)15-11-22-17-16(23-15)13(10-21-17)4-5-14(20)26/h4-5,10-11H,6-9,12H2,1-3H3,(H2,20,26)(H,21,22)/b5-4+
InChIKeyCHLDWDFJPCRGQQ-SNAWJCMRSA-N
MW386.46 g/mol
LogP1.76
Rot. Bonds4

About 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 118267353) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID118267353
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)12-28-18(27)25-8-6-24(7-9-25)15-11-22-17-16(23-15)13(10-21-17)4-5-14(20)26/h4-5,10-11H,6-9,12H2,1-3H3,(H2,20,26)(H,21,22)/b5-4+
InChIKeyCHLDWDFJPCRGQQ-SNAWJCMRSA-N
XLogP1.76
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
CID 122705515
(E)-3-[2-(4-butanoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705542
(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
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
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 118267505
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87522008
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[4-(2,2-dimethylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267306
(4R)-5-methoxy-4-methyl-1-[2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pentan-1-one
CID 145183140
(E)-3-[2-(2-ethoxy-6-methyl-4-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705521

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)COC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is CHLDWDFJPCRGQQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,3)12-28-18(27)25-8-6-24(7-9-25)15-11-22-17-16(23-15)13(10-21-17)4-5-14(20)26/h4-5,10-11H,6-9,12H2,1-3H3,(H2,20,26)(H,21,22)/b5-4+.
What are the key properties of 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118267353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).