(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile

C16H18N4O — CID 122697140

IUPAC(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
SMILESCC(=O)/C(C#N)=C\Cc1c[nH]c2nccc(NC(C)C)c12
InChIInChI=1S/C16H18N4O/c1-10(2)20-14-6-7-18-16-15(14)13(9-19-16)5-4-12(8-17)11(3)21/h4,6-7,9-10H,5H2,1-3H3,(H2,18,19,20)/b12-4-
InChIKeyGSHBTIPYINGQRK-QCDXTXTGSA-N
MW282.35 g/mol
LogP2.96
Rot. Bonds5

About (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile

(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile (PubChem CID 122697140) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
PubChem CID122697140
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
SMILESCC(=O)/C(C#N)=C\Cc1c[nH]c2nccc(NC(C)C)c12
InChIInChI=1S/C16H18N4O/c1-10(2)20-14-6-7-18-16-15(14)13(9-19-16)5-4-12(8-17)11(3)21/h4,6-7,9-10H,5H2,1-3H3,(H2,18,19,20)/b12-4-
InChIKeyGSHBTIPYINGQRK-QCDXTXTGSA-N
XLogP2.96
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.96
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'}

Analyze (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile with MolForge

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Related Compounds

(E)-2-cyano-4-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide
CID 118267780
2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile
CID 118267371
(E)-2-acetyl-4-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enenitrile
CID 118267459
(E)-2-acetyl-4-[5-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile
CID 118267462
(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)hydrazine
CID 165474233
2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
CID 118267573
(E)-2-cyano-4-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)but-2-enamide
CID 118267938
3-ethyl-5-(propan-2-ylamino)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 19071384
2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 54274379
2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91440904
(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-isocyanobut-2-enamide
CID 140752868
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The IUPAC name of (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile (CID 122697140) is (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The canonical SMILES for (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile is CC(=O)/C(C#N)=C\Cc1c[nH]c2nccc(NC(C)C)c12.
What is the InChIKey of (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
The InChIKey is GSHBTIPYINGQRK-QCDXTXTGSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)20-14-6-7-18-16-15(14)13(9-19-16)5-4-12(8-17)11(3)21/h4,6-7,9-10H,5H2,1-3H3,(H2,18,19,20)/b12-4-.
What are the key properties of (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile?
(Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile has a molecular weight of 282.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetyl-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-2-enenitrile is sourced from PubChem (CID 122697140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).