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

C31H31N9O2 — CID 176981809

About 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981809) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981809
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2CC(O)c3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)CC1
• InChI: InChI=1S/C31H31N9O2/c1-2-28(42)38-15-10-19(11-16-38)35-25-18-26(41)23-17-20(6-7-21(23)25)40-30(22-5-3-12-33-29(22)32)36-24-8-9-27(37-31(24)40)39-14-4-13-34-39/h2-9,12-14,17,19,25-26,35,41H,1,10-11,15-16,18H2,(H2,32,33)
• InChIKey: QUEWWYHPJHQGBF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981809) is 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2CC(O)c3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)CC1.

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

The InChIKey is QUEWWYHPJHQGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-2-28(42)38-15-10-19(11-16-38)35-25-18-26(41)23-17-20(6-7-21(23)25)40-30(22-5-3-12-33-29(22)32)36-24-8-9-27(37-31(24)40)39-14-4-13-34-39/h2-9,12-14,17,19,25-26,35,41H,1,10-11,15-16,18H2,(H2,32,33).

What are the key properties of 1-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 561.65 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 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-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).