(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide

C16H17N5O2 — CID 118267663

IUPAC(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
SMILESN#C/C(=C\Cc1c[nH]c2ncc(OC3CCCC3)nc12)C(N)=O
InChIInChI=1S/C16H17N5O2/c17-7-10(15(18)22)5-6-11-8-19-16-14(11)21-13(9-20-16)23-12-3-1-2-4-12/h5,8-9,12H,1-4,6H2,(H2,18,22)(H,19,20)/b10-5+
InChIKeyGMOAEMPXNUNMFI-BJMVGYQFSA-N
MW311.35 g/mol
LogP1.76
Rot. Bonds5

About (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide

(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide (PubChem CID 118267663) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
PubChem CID118267663
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
SMILESN#C/C(=C\Cc1c[nH]c2ncc(OC3CCCC3)nc12)C(N)=O
InChIInChI=1S/C16H17N5O2/c17-7-10(15(18)22)5-6-11-8-19-16-14(11)21-13(9-20-16)23-12-3-1-2-4-12/h5,8-9,12H,1-4,6H2,(H2,18,22)(H,19,20)/b10-5+
InChIKeyGMOAEMPXNUNMFI-BJMVGYQFSA-N
XLogP1.76
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

US9617258, Example 215
CID 118115609
US9617258, Example 219
CID 118116198
4-[2-(1-methylpyrrolidin-3-yl)oxy-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-pyridin-2-one
CID 168926168
1-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 44199955
1-(2-cycloheptyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 44200189
1-(2-cyclohexyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 44200190
2,2-dimethyl-1-(2-propan-2-yloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)propan-1-one
CID 44200191
1-(2-ethoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-propan-1-one
CID 44200192
2,2-dimethyl-1-[2-(3-methylbutan-2-yloxy)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 44200194
2,2-dimethyl-1-[2-(2-methylpropoxy)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 44200195
1-(2-butan-2-yloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 67369782
N-[(2R)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxobut-3-en-2-yl]-2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 68236049

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide?
The IUPAC name of (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide (CID 118267663) is (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide is N#C/C(=C\Cc1c[nH]c2ncc(OC3CCCC3)nc12)C(N)=O.
What is the InChIKey of (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide?
The InChIKey is GMOAEMPXNUNMFI-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-7-10(15(18)22)5-6-11-8-19-16-14(11)21-13(9-20-16)23-12-3-1-2-4-12/h5,8-9,12H,1-4,6H2,(H2,18,22)(H,19,20)/b10-5+.
What are the key properties of (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide?
(E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide has a molecular weight of 311.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-4-(2-cyclopentyloxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide is sourced from PubChem (CID 118267663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).