(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

C₂₅H₂₆N₆O — CID 135253599

About (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

(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 (PubChem CID 135253599) has the molecular formula C₂₅H₂₆N₆O and a molecular weight of 426.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135253599
• Molecular Formula: C₂₅H₂₆N₆O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: (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
• SMILES: Cc1cc(-c2c[nH]c3ncc(-c4cncc(N(C)C(=O)/C=C/CN(C)C)c4)cc23)ccn1
• InChI: InChI=1S/C25H26N6O/c1-17-10-18(7-8-27-17)23-16-29-25-22(23)12-20(14-28-25)19-11-21(15-26-13-19)31(4)24(32)6-5-9-30(2)3/h5-8,10-16H,9H2,1-4H3,(H,28,29)/b6-5+
• InChIKey: QJPOJONFBHPJEX-AATRIKPKSA-N
• XLogP: 4.08
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(-c2c[nH]c3ncc(-c4cncc(N(C)C(=O)/C=C/CN(C)C)c4)cc23)ccn1.

What is the InChIKey of (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?

The InChIKey is QJPOJONFBHPJEX-AATRIKPKSA-N. The full InChI is InChI=1S/C25H26N6O/c1-17-10-18(7-8-27-17)23-16-29-25-22(23)12-20(14-28-25)19-11-21(15-26-13-19)31(4)24(32)6-5-9-30(2)3/h5-8,10-16H,9H2,1-4H3,(H,28,29)/b6-5+.

What are the key properties of (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?

(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 has a molecular weight of 426.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135253599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135253599 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.