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

C23H18N6O — CID 122421692

IUPAC(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNc1cncc(-c2c[nH]c3ncc(-c4cccc(/C=C(\C#N)C(N)=O)c4)cc23)c1
InChIInChI=1S/C23H18N6O/c1-26-19-7-18(10-27-12-19)21-13-29-23-20(21)8-17(11-28-23)15-4-2-3-14(5-15)6-16(9-24)22(25)30/h2-8,10-13,26H,1H3,(H2,25,30)(H,28,29)/b16-6+
InChIKeyDHSONHVHWUDUNL-OMCISZLKSA-N
MW394.44 g/mol
LogP3.73
Rot. Bonds5

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

(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421692) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is (E)-2-cyano-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-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421692
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNc1cncc(-c2c[nH]c3ncc(-c4cccc(/C=C(\C#N)C(N)=O)c4)cc23)c1
InChIInChI=1S/C23H18N6O/c1-26-19-7-18(10-27-12-19)21-13-29-23-20(21)8-17(11-28-23)15-4-2-3-14(5-15)6-16(9-24)22(25)30/h2-8,10-13,26H,1H3,(H2,25,30)(H,28,29)/b16-6+
InChIKeyDHSONHVHWUDUNL-OMCISZLKSA-N
XLogP3.73
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.73
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-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421617
(E)-2-cyano-3-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421313
N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
(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-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421455
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)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267650
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11952995
N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421656

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-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-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421692) is (E)-2-cyano-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-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-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is CNc1cncc(-c2c[nH]c3ncc(-c4cccc(/C=C(\C#N)C(N)=O)c4)cc23)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is DHSONHVHWUDUNL-OMCISZLKSA-N. The full InChI is InChI=1S/C23H18N6O/c1-26-19-7-18(10-27-12-19)21-13-29-23-20(21)8-17(11-28-23)15-4-2-3-14(5-15)6-16(9-24)22(25)30/h2-8,10-13,26H,1H3,(H2,25,30)(H,28,29)/b16-6+.
What are the key properties of (E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 394.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).