(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide

C18H15N5O2 — CID 71014265

IUPAC(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Oc2cnc3[nH]ccc3n2)cc1
InChIInChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)9-12-3-5-14(6-4-12)25-16-11-21-17-15(22-16)7-8-20-17/h3-9,11H,1-2H3,(H,20,21)/b13-9+
InChIKeyMQIPKMCXOXLLSA-UKTHLTGXSA-N
MW333.35 g/mol
LogP2.75
Rot. Bonds4

About (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide

(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide (PubChem CID 71014265) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide
PubChem CID71014265
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(Oc2cnc3[nH]ccc3n2)cc1
InChIInChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)9-12-3-5-14(6-4-12)25-16-11-21-17-15(22-16)7-8-20-17/h3-9,11H,1-2H3,(H,20,21)/b13-9+
InChIKeyMQIPKMCXOXLLSA-UKTHLTGXSA-N
XLogP2.75
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 78079017
(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
CID 71014291
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
CID 71472651
(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 71014460
(E)-2-cyano-3-(4-pyrazin-2-yloxyphenyl)prop-2-enamide
CID 75408017
2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide
CID 67207778
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
2-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]anilino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71014299

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide (CID 71014265) is (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1ccc(Oc2cnc3[nH]ccc3n2)cc1.
What is the InChIKey of (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide?
The InChIKey is MQIPKMCXOXLLSA-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)9-12-3-5-14(6-4-12)25-16-11-21-17-15(22-16)7-8-20-17/h3-9,11H,1-2H3,(H,20,21)/b13-9+.
What are the key properties of (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide?
(E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide has a molecular weight of 333.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N,N-dimethyl-3-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 71014265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).