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

C25H22N6O — CID 122421767

IUPAC(E)-4-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCNC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C25H22N6O/c1-26-9-3-6-23(32)31-18-5-2-4-16(12-18)17-13-21-22(15-30-25(21)29-14-17)19-7-10-27-24-20(19)8-11-28-24/h2-8,10-15,26H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b6-3+
InChIKeyNSXVCXYGFVBLRE-ZZXKWVIFSA-N
MW422.49 g/mol
LogP4.49
Rot. Bonds6

About (E)-4-(methylamino)-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-(methylamino)-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 122421767) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is (E)-4-(methylamino)-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-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
PubChem CID122421767
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name(E)-4-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCNC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C25H22N6O/c1-26-9-3-6-23(32)31-18-5-2-4-16(12-18)17-13-21-22(15-30-25(21)29-14-17)19-7-10-27-24-20(19)8-11-28-24/h2-8,10-15,26H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b6-3+
InChIKeyNSXVCXYGFVBLRE-ZZXKWVIFSA-N
XLogP4.49
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(methylamino)-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-(methylamino)-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-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 122421767) is (E)-4-(methylamino)-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-(methylamino)-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-(methylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is CNC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of (E)-4-(methylamino)-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 NSXVCXYGFVBLRE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H22N6O/c1-26-9-3-6-23(32)31-18-5-2-4-16(12-18)17-13-21-22(15-30-25(21)29-14-17)19-7-10-27-24-20(19)8-11-28-24/h2-8,10-15,26H,9H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b6-3+.
What are the key properties of (E)-4-(methylamino)-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-(methylamino)-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 422.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-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 122421767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).