(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C19H17N5O2 — CID 118267648

IUPAC(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3n2)cc1
InChIInChI=1S/C19H17N5O2/c1-19(2,26)14-5-3-11(4-6-14)15-10-23-18-16(24-15)13(9-22-18)7-12(8-20)17(21)25/h3-7,9-10,26H,1-2H3,(H2,21,25)(H,22,23)/b12-7+
InChIKeyRQYTUGJZKCMAFT-KPKJPENVSA-N
MW347.38 g/mol
LogP2.24
Rot. Bonds4

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

(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267648) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267648
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3n2)cc1
InChIInChI=1S/C19H17N5O2/c1-19(2,26)14-5-3-11(4-6-14)15-10-23-18-16(24-15)13(9-22-18)7-12(8-20)17(21)25/h3-7,9-10,26H,1-2H3,(H2,21,25)(H,22,23)/b12-7+
InChIKeyRQYTUGJZKCMAFT-KPKJPENVSA-N
XLogP2.24
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267648) is (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3n2)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is RQYTUGJZKCMAFT-KPKJPENVSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-19(2,26)14-5-3-11(4-6-14)15-10-23-18-16(24-15)13(9-22-18)7-12(8-20)17(21)25/h3-7,9-10,26H,1-2H3,(H2,21,25)(H,22,23)/b12-7+.
What are the key properties of (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 347.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).