3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide

C34H33N9O — CID 176981679

About 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide (PubChem CID 176981679) has the molecular formula C34H33N9O and a molecular weight of 583.70 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide
• PubChem CID: 176981679
• Molecular Formula: C34H33N9O
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.28
• IUPAC Name: 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1CNC.Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H19N7.C11H14N2O/c24-21-18(6-2-11-25-21)22-27-19-9-10-20(29-13-3-12-26-29)28-23(19)30(22)17-8-7-15-4-1-5-16(15)14-17;1-3-11(14)13-10-7-5-4-6-9(10)8-12-2/h2-3,6-14H,1,4-5H2,(H2,24,25);3-7,12H,1,8H2,2H3,(H,13,14)
• InChIKey: GSGUXIRVGIFRHN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide (CID 176981679) is 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1CNC.Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2.

What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide?

The InChIKey is GSGUXIRVGIFRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7.C11H14N2O/c24-21-18(6-2-11-25-21)22-27-19-9-10-20(29-13-3-12-26-29)28-23(19)30(22)17-8-7-15-4-1-5-16(15)14-17;1-3-11(14)13-10-7-5-4-6-9(10)8-12-2/h2-3,6-14H,1,4-5H2,(H2,24,25);3-7,12H,1,8H2,2H3,(H,13,14).

What are the key properties of 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide?

3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide has a molecular weight of 583.70 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1H-inden-5-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;N-[2-(methylaminomethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176981679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).