(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C24H20N6O — CID 122421617

IUPAC(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1
InChIInChI=1S/C24H20N6O/c1-26-20-8-19(11-28-13-20)22-14-30-23-21(22)9-18(12-29-23)16-5-3-4-15(6-16)7-17(10-25)24(31)27-2/h3-9,11-14,26H,1-2H3,(H,27,31)(H,29,30)/b17-7+
InChIKeyIKKLSJSKBIKPPM-REZTVBANSA-N
MW408.47 g/mol
LogP3.99
Rot. Bonds5

About (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421617) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421617
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1
InChIInChI=1S/C24H20N6O/c1-26-20-8-19(11-28-13-20)22-14-30-23-21(22)9-18(12-29-23)16-5-3-4-15(6-16)7-17(10-25)24(31)27-2/h3-9,11-14,26H,1-2H3,(H,27,31)(H,29,30)/b17-7+
InChIKeyIKKLSJSKBIKPPM-REZTVBANSA-N
XLogP3.99
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.99
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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Related Compounds

(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421692
(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421290
N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421455
(E)-2-cyano-3-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421313
2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
CID 67207648
N-[3-[3-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 135253623
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 122421773
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
(E)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421310
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421617) is (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is CNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1.
What is the InChIKey of (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is IKKLSJSKBIKPPM-REZTVBANSA-N. The full InChI is InChI=1S/C24H20N6O/c1-26-20-8-19(11-28-13-20)22-14-30-23-21(22)9-18(12-29-23)16-5-3-4-15(6-16)7-17(10-25)24(31)27-2/h3-9,11-14,26H,1-2H3,(H,27,31)(H,29,30)/b17-7+.
What are the key properties of (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 408.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).