(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C14H15N5O — CID 118267662

IUPAC(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)Nc1cnc2[nH]cc(/C=C(\C#N)C(N)=O)c2c1
InChIInChI=1S/C14H15N5O/c1-8(2)19-11-4-12-10(3-9(5-15)13(16)20)6-17-14(12)18-7-11/h3-4,6-8,19H,1-2H3,(H2,16,20)(H,17,18)/b9-3+
InChIKeyGFEPWTLCUNQNLS-YCRREMRBSA-N
MW269.31 g/mol
LogP1.78
Rot. Bonds4

About (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267662) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267662
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)Nc1cnc2[nH]cc(/C=C(\C#N)C(N)=O)c2c1
InChIInChI=1S/C14H15N5O/c1-8(2)19-11-4-12-10(3-9(5-15)13(16)20)6-17-14(12)18-7-11/h3-4,6-8,19H,1-2H3,(H2,16,20)(H,17,18)/b9-3+
InChIKeyGFEPWTLCUNQNLS-YCRREMRBSA-N
XLogP1.78
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
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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Related Compounds

(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267650
(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
CID 118267633
2-[2-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethylidene]propanedinitrile
CID 118267573
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264275
3-iodo-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 118254316
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
(E)-3-[5-[(2S)-butan-2-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166512985
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
carbon dioxide;ethane;3-methyl-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-amine;molecular hydrogen;1,4-xylene
CID 144894365

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267662) is (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(C)Nc1cnc2[nH]cc(/C=C(\C#N)C(N)=O)c2c1.
What is the InChIKey of (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is GFEPWTLCUNQNLS-YCRREMRBSA-N. The full InChI is InChI=1S/C14H15N5O/c1-8(2)19-11-4-12-10(3-9(5-15)13(16)20)6-17-14(12)18-7-11/h3-4,6-8,19H,1-2H3,(H2,16,20)(H,17,18)/b9-3+.
What are the key properties of (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 269.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).