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

C16H11N5O — CID 78341193

IUPAC(E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIInChI=1S/C16H11N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-7,9H,(H2,18,22)(H,19,20,21)/b12-7+
InChIKeyPBACTZXZNFJQGT-KPKJPENVSA-N
MW289.30 g/mol
LogP2.02
Rot. Bonds3

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

(E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (PubChem CID 78341193) has the molecular formula C16H11N5O and a molecular weight of 289.30 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
PubChem CID78341193
Molecular FormulaC16H11N5O
Molecular Weight289.30 g/mol
Exact Mass289.10
IUPAC Name(E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIInChI=1S/C16H11N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-7,9H,(H2,18,22)(H,19,20,21)/b12-7+
InChIKeyPBACTZXZNFJQGT-KPKJPENVSA-N
XLogP2.02
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (CID 78341193) is (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is N#C/C(=C\c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The InChIKey is PBACTZXZNFJQGT-KPKJPENVSA-N. The full InChI is InChI=1S/C16H11N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-7,9H,(H2,18,22)(H,19,20,21)/b12-7+.
What are the key properties of (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 289.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 78341193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).