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

C26H24N6O — CID 122421375

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C26H24N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33)/b7-4+
InChIKeyUUWQVTOGSYPYMK-QPJJXVBHSA-N
MW436.52 g/mol
LogP4.83
Rot. Bonds6

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

(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (PubChem CID 122421375) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
PubChem CID122421375
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C26H24N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33)/b7-4+
InChIKeyUUWQVTOGSYPYMK-QPJJXVBHSA-N
XLogP4.83
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 122421375) is (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The InChIKey is UUWQVTOGSYPYMK-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H24N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33)/b7-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide has a molecular weight of 436.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 122421375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).