1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

C16H13N5O3 — CID 67009419

IUPAC1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCC(N)OC(=O)c1c[nH]c2ncc(Oc3cccc(C#N)c3)nc12
InChIInChI=1S/C16H13N5O3/c1-9(18)23-16(22)12-7-19-15-14(12)21-13(8-20-15)24-11-4-2-3-10(5-11)6-17/h2-5,7-9H,18H2,1H3,(H,19,20)
InChIKeyXXZAVNTZZZNPRQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.08
Rot. Bonds4

About 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 67009419) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Name1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID67009419
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCC(N)OC(=O)c1c[nH]c2ncc(Oc3cccc(C#N)c3)nc12
InChIInChI=1S/C16H13N5O3/c1-9(18)23-16(22)12-7-19-15-14(12)21-13(8-20-15)24-11-4-2-3-10(5-11)6-17/h2-5,7-9H,18H2,1H3,(H,19,20)
InChIKeyXXZAVNTZZZNPRQ-UHFFFAOYSA-N
XLogP2.08
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[(1R)-1-aminoethyl]-3-pyridinyl]oxy]benzonitrile
CID 83127679
2-[[(3R)-3-(carbamoylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522324
2,6-bis(3-cyanophenoxy)-N,N-dimethylpyridine-3-carboxamide
CID 10596169
6-(3-cyanophenoxy)-2-ethylpyridine-3-carboxylic acid
CID 134204717
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
(E)-3-[6-(3-cyanophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80633791
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442201
N-[(2S)-butan-2-yl]-2-[[(1S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-5-yl]oxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522148
N-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641797
methyl 2-(3-cyanophenoxy)butanoate
CID 86007369

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 67009419) is 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is CC(N)OC(=O)c1c[nH]c2ncc(Oc3cccc(C#N)c3)nc12.
What is the InChIKey of 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is XXZAVNTZZZNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-9(18)23-16(22)12-7-19-15-14(12)21-13(8-20-15)24-11-4-2-3-10(5-11)6-17/h2-5,7-9H,18H2,1H3,(H,19,20).
What are the key properties of 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-(3-cyanophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 67009419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).