N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide

C34H38N6O2 — CID 156833891

About N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide

N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide (PubChem CID 156833891) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide
• PubChem CID: 156833891
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)c1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1C
• InChI: InChI=1S/C34H38N6O2/c1-9-30(41)39(7)29-18-25(11-10-21(29)2)32-31-22(3)27(28-20-36-40(8)23(28)4)19-35-34(31)37-33(32)24-12-14-26(15-13-24)42-17-16-38(5)6/h9-15,18-20H,1,16-17H2,2-8H3,(H,35,37)
• InChIKey: LHKQNVQQTDWJCY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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 N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?

The IUPAC name of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide (CID 156833891) is N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1C.

What is the InChIKey of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?

The InChIKey is LHKQNVQQTDWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-9-30(41)39(7)29-18-25(11-10-21(29)2)32-31-22(3)27(28-20-36-40(8)23(28)4)19-35-34(31)37-33(32)24-12-14-26(15-13-24)42-17-16-38(5)6/h9-15,18-20H,1,16-17H2,2-8H3,(H,35,37).

What are the key properties of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?

N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide has a molecular weight of 562.72 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156833891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).