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

C28H34N6O2 — CID 156759562

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

(E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide (PubChem CID 156759562) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide
• PubChem CID: 156759562
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide
• SMILES: Cc1ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC(C)C)cc23)cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C28H34N6O2/c1-18(2)17-36-22-13-23-26(27(32-28(23)29-15-22)21-14-30-34(6)16-21)20-10-9-19(3)24(12-20)31-25(35)8-7-11-33(4)5/h7-10,12-16,18H,11,17H2,1-6H3,(H,29,32)(H,31,35)/b8-7+
• InChIKey: SLWQOYIAQQQYKU-BQYQJAHWSA-N
• XLogP: 5.03
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide (CID 156759562) is (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide is Cc1ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC(C)C)cc23)cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide?

The InChIKey is SLWQOYIAQQQYKU-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-18(2)17-36-22-13-23-26(27(32-28(23)29-15-22)21-14-30-34(6)16-21)20-10-9-19(3)24(12-20)31-25(35)8-7-11-33(4)5/h7-10,12-16,18H,11,17H2,1-6H3,(H,29,32)(H,31,35)/b8-7+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide has a molecular weight of 486.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-methyl-5-[5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-2-enamide is sourced from PubChem (CID 156759562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).