1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C32H31N9O — CID 176981827

About 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 176981827) has the molecular formula C32H31N9O and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 176981827
• Molecular Formula: C32H31N9O
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.27
• IUPAC Name: 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1CC2NC1CCc2cc(-n3c(-c4cccnc4N)nc4ccc(-n5cccn5)nc43)ccc21
• InChI: InChI=1S/C32H31N9O/c1-2-29(42)39-18-20-16-22(39)17-27(20)36-25-9-6-19-15-21(7-8-23(19)25)41-31(24-5-3-12-34-30(24)33)37-26-10-11-28(38-32(26)41)40-14-4-13-35-40/h2-5,7-8,10-15,20,22,25,27,36H,1,6,9,16-18H2,(H2,33,34)/t20-,22-,25?,27?/m0/s1
• InChIKey: ZBEWZEZNJVBTKJ-NIUXBBQLSA-N
• XLogP: 4.00
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 176981827) is 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C[C@H]1CC2NC1CCc2cc(-n3c(-c4cccnc4N)nc4ccc(-n5cccn5)nc43)ccc21.

What is the InChIKey of 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is ZBEWZEZNJVBTKJ-NIUXBBQLSA-N. The full InChI is InChI=1S/C32H31N9O/c1-2-29(42)39-18-20-16-22(39)17-27(20)36-25-9-6-19-15-21(7-8-23(19)25)41-31(24-5-3-12-34-30(24)33)37-26-10-11-28(38-32(26)41)40-14-4-13-35-40/h2-5,7-8,10-15,20,22,25,27,36H,1,6,9,16-18H2,(H2,33,34)/t20-,22-,25?,27?/m0/s1.

What are the key properties of 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 557.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 176981827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).