(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile

C18H17N5 — CID 90000609

IUPAC(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile
SMILESCC(C)(C)/C=C(/C#N)c1cc(-c2cnc3[nH]ccc3n2)ccn1
InChIInChI=1S/C18H17N5/c1-18(2,3)9-13(10-19)15-8-12(4-6-20-15)16-11-22-17-14(23-16)5-7-21-17/h4-9,11H,1-3H3,(H,21,22)/b13-9-
InChIKeyDEBCXGRJPXTKLR-LCYFTJDESA-N
MW303.37 g/mol
LogP3.97
Rot. Bonds2

About (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile

(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile (PubChem CID 90000609) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile
PubChem CID90000609
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile
SMILESCC(C)(C)/C=C(/C#N)c1cc(-c2cnc3[nH]ccc3n2)ccn1
InChIInChI=1S/C18H17N5/c1-18(2,3)9-13(10-19)15-8-12(4-6-20-15)16-11-22-17-14(23-16)5-7-21-17/h4-9,11H,1-3H3,(H,21,22)/b13-9-
InChIKeyDEBCXGRJPXTKLR-LCYFTJDESA-N
XLogP3.97
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile?
The IUPAC name of (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile (CID 90000609) is (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile.
What is the SMILES notation for (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile?
The canonical SMILES for (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile is CC(C)(C)/C=C(/C#N)c1cc(-c2cnc3[nH]ccc3n2)ccn1.
What is the InChIKey of (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile?
The InChIKey is DEBCXGRJPXTKLR-LCYFTJDESA-N. The full InChI is InChI=1S/C18H17N5/c1-18(2,3)9-13(10-19)15-8-12(4-6-20-15)16-11-22-17-14(23-16)5-7-21-17/h4-9,11H,1-3H3,(H,21,22)/b13-9-.
What are the key properties of (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile?
(E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile has a molecular weight of 303.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-2-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-2-enenitrile is sourced from PubChem (CID 90000609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).