1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H32N8O2 — CID 176981670

About 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981670) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981670
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-c6ncc(C)o6)nc54)ccc32)CC1
• InChI: InChI=1S/C32H32N8O2/c1-3-28(41)39-15-12-21(13-16-39)36-25-9-6-20-17-22(7-8-23(20)25)40-30(24-5-4-14-34-29(24)33)37-26-10-11-27(38-31(26)40)32-35-18-19(2)42-32/h3-5,7-8,10-11,14,17-18,21,25,36H,1,6,9,12-13,15-16H2,2H3,(H2,33,34)
• InChIKey: HYUHYBOSFFFWCE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 127.99 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	560.66
LogP ≤ 5	4.78
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-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981670) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-c6ncc(C)o6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HYUHYBOSFFFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-3-28(41)39-15-12-21(13-16-39)36-25-9-6-20-17-22(7-8-23(20)25)40-30(24-5-4-14-34-29(24)33)37-26-10-11-27(38-31(26)40)32-35-18-19(2)42-32/h3-5,7-8,10-11,14,17-18,21,25,36H,1,6,9,12-13,15-16H2,2H3,(H2,33,34).

What are the key properties of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 560.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-(5-methyl-1,3-oxazol-2-yl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).