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

C20H15N5O2 — CID 174990742

IUPAC(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)NC=O)=C(\c1ccc(-c2ncnc3[nH]ccc23)cc1)C1CC1
InChIInChI=1S/C20H15N5O2/c21-9-16(20(27)25-11-26)17(12-1-2-12)13-3-5-14(6-4-13)18-15-7-8-22-19(15)24-10-23-18/h3-8,10-12H,1-2H2,(H,22,23,24)(H,25,26,27)/b17-16+
InChIKeyVHZPOJRCMRSGRN-WUKNDPDISA-N
MW357.37 g/mol
LogP2.58
Rot. Bonds5

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

(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (PubChem CID 174990742) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
PubChem CID174990742
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide
SMILESN#C/C(C(=O)NC=O)=C(\c1ccc(-c2ncnc3[nH]ccc23)cc1)C1CC1
InChIInChI=1S/C20H15N5O2/c21-9-16(20(27)25-11-26)17(12-1-2-12)13-3-5-14(6-4-13)18-15-7-8-22-19(15)24-10-23-18/h3-8,10-12H,1-2H2,(H,22,23,24)(H,25,26,27)/b17-16+
InChIKeyVHZPOJRCMRSGRN-WUKNDPDISA-N
XLogP2.58
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide (CID 174990742) is (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is N#C/C(C(=O)NC=O)=C(\c1ccc(-c2ncnc3[nH]ccc23)cc1)C1CC1.
What is the InChIKey of (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
The InChIKey is VHZPOJRCMRSGRN-WUKNDPDISA-N. The full InChI is InChI=1S/C20H15N5O2/c21-9-16(20(27)25-11-26)17(12-1-2-12)13-3-5-14(6-4-13)18-15-7-8-22-19(15)24-10-23-18/h3-8,10-12H,1-2H2,(H,22,23,24)(H,25,26,27)/b17-16+.
What are the key properties of (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 357.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-cyclopropyl-N-formyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 174990742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).