(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

C26H25N7O2 — CID 122421593

About (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

(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 (PubChem CID 122421593) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 122421593
• Molecular Formula: C26H25N7O2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.21
• IUPAC Name: (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
• SMILES: CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cn(C)c(=O)c5[nH]ccc45)c3c2)c1
• InChI: InChI=1S/C26H25N7O2/c1-32(2)8-4-5-23(34)31-18-9-16(11-27-13-18)17-10-20-21(14-30-25(20)29-12-17)22-15-33(3)26(35)24-19(22)6-7-28-24/h4-7,9-15,28H,8H2,1-3H3,(H,29,30)(H,31,34)/b5-4+
• InChIKey: CPSJOLYNXOQQBC-SNAWJCMRSA-N
• XLogP: 3.53
• TPSA: 111.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cn(C)c(=O)c5[nH]ccc45)c3c2)c1.

What is the InChIKey of (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?

The InChIKey is CPSJOLYNXOQQBC-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-32(2)8-4-5-23(34)31-18-9-16(11-27-13-18)17-10-20-21(14-30-25(20)29-12-17)22-15-33(3)26(35)24-19(22)6-7-28-24/h4-7,9-15,28H,8H2,1-3H3,(H,29,30)(H,31,34)/b5-4+.

What are the key properties of (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?

(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 has a molecular weight of 467.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 122421593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).