(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide

C18H15N5O2 — CID 71014291

IUPAC(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(Oc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)8-12-4-3-5-14(9-12)25-17-15-6-7-20-16(15)21-11-22-17/h3-9,11H,1-2H3,(H,20,21,22)/b13-8+
InChIKeyBVAXKUPGTLAIRR-MDWZMJQESA-N
MW333.35 g/mol
LogP2.75
Rot. Bonds4

About (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide

(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide (PubChem CID 71014291) 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-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
PubChem CID71014291
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(Oc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)8-12-4-3-5-14(9-12)25-17-15-6-7-20-16(15)21-11-22-17/h3-9,11H,1-2H3,(H,20,21,22)/b13-8+
InChIKeyBVAXKUPGTLAIRR-MDWZMJQESA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide (CID 71014291) is (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1cccc(Oc2ncnc3[nH]ccc23)c1.
What is the InChIKey of (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide?
The InChIKey is BVAXKUPGTLAIRR-MDWZMJQESA-N. The full InChI is InChI=1S/C18H15N5O2/c1-23(2)18(24)13(10-19)8-12-4-3-5-14(9-12)25-17-15-6-7-20-16(15)21-11-22-17/h3-9,11H,1-2H3,(H,20,21,22)/b13-8+.
What are the key properties of (E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide?
(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-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-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 71014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).