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

C36H39N9O2 — CID 176981927

About 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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 176981927) has the molecular formula C36H39N9O2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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: 176981927
• Molecular Formula: C36H39N9O2
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.32
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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(-n6ccc(C7CCOCC7)n6)nc54)ccc32)CC1
• InChI: InChI=1S/C36H39N9O2/c1-2-33(46)43-17-11-25(12-18-43)39-30-8-5-24-22-26(6-7-27(24)30)45-35(28-4-3-16-38-34(28)37)40-31-9-10-32(41-36(31)45)44-19-13-29(42-44)23-14-20-47-21-15-23/h2-4,6-7,9-10,13,16,19,22-23,25,30,39H,1,5,8,11-12,14-15,17-18,20-21H2,(H2,37,38)
• InChIKey: OPHFAPMMDRTKEZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 129.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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 176981927) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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(-n6ccc(C7CCOCC7)n6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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 OPHFAPMMDRTKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O2/c1-2-33(46)43-17-11-25(12-18-43)39-30-8-5-24-22-26(6-7-27(24)30)45-35(28-4-3-16-38-34(28)37)40-31-9-10-32(41-36(31)45)44-19-13-29(42-44)23-14-20-47-21-15-23/h2-4,6-7,9-10,13,16,19,22-23,25,30,39H,1,5,8,11-12,14-15,17-18,20-21H2,(H2,37,38).

What are the key properties of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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-[3-(oxan-4-yl)pyrazol-1-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 629.77 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-[3-(oxan-4-yl)pyrazol-1-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 176981927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).