(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

C25H22N6O — CID 135237798

IUPAC(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)c1
InChIInChI=1S/C25H22N6O/c1-31(2)8-4-7-24(32)30-21-10-19(13-27-15-21)20-11-22-23(16-29-25(22)28-14-20)18-6-3-5-17(9-18)12-26/h3-7,9-11,13-16H,8H2,1-2H3,(H,28,29)(H,30,32)/b7-4+
InChIKeyFYDJMPXXMCPINQ-QPJJXVBHSA-N
MW422.49 g/mol
LogP4.22
Rot. Bonds6

About (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 135237798) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID135237798
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)c1
InChIInChI=1S/C25H22N6O/c1-31(2)8-4-7-24(32)30-21-10-19(13-27-15-21)20-11-22-23(16-29-25(22)28-14-20)18-6-3-5-17(9-18)12-26/h3-7,9-11,13-16H,8H2,1-2H3,(H,28,29)(H,30,32)/b7-4+
InChIKeyFYDJMPXXMCPINQ-QPJJXVBHSA-N
XLogP4.22
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-cyanophenyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2,2-dimethylpropanoate
CID 135238318
(E)-4-(dimethylamino)-N-[5-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 122421593
[(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate
CID 135237508
1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate
CID 135238135
N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-ethoxy-3-pyridinyl]prop-2-enamide
CID 135238208
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
(E)-4-(dimethylamino)-N-methyl-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 135253599
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086
[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135237843
[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237606
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 135238352
[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
CID 122553730

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 135237798) is (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)c1.
What is the InChIKey of (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is FYDJMPXXMCPINQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H22N6O/c1-31(2)8-4-7-24(32)30-21-10-19(13-27-15-21)20-11-22-23(16-29-25(22)28-14-20)18-6-3-5-17(9-18)12-26/h3-7,9-11,13-16H,8H2,1-2H3,(H,28,29)(H,30,32)/b7-4+.
What are the key properties of (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 422.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 135237798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).