(E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide

C26H24N6O3 — CID 122421498

About (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide (PubChem CID 122421498) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide
• PubChem CID: 122421498
• Molecular Formula: C26H24N6O3
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.19
• IUPAC Name: (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccnc5occc45)c3c2)cc(NC(=O)/C=C/CN(C)C)n1
• InChI: InChI=1S/C26H24N6O3/c1-32(2)9-4-5-23(33)30-22-12-16(13-24(31-22)34-3)17-11-20-21(15-29-25(20)28-14-17)18-6-8-27-26-19(18)7-10-35-26/h4-8,10-15H,9H2,1-3H3,(H,28,29)(H,30,31,33)/b5-4+
• InChIKey: VKVVYBIYSAQBQJ-SNAWJCMRSA-N
• XLogP: 4.50
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide (CID 122421498) is (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc5occc45)c3c2)cc(NC(=O)/C=C/CN(C)C)n1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide?

The InChIKey is VKVVYBIYSAQBQJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-32(2)9-4-5-23(33)30-22-12-16(13-24(31-22)34-3)17-11-20-21(15-29-25(20)28-14-17)18-6-8-27-26-19(18)7-10-35-26/h4-8,10-15H,9H2,1-3H3,(H,28,29)(H,30,31,33)/b5-4+.

What are the key properties of (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide has a molecular weight of 468.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 122421498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).