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

C34H36N10O — CID 176981702

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

1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 176981702) has the molecular formula C34H36N10O and a molecular weight of 600.73 g/mol. Its IUPAC name is 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981702
• Molecular Formula: C34H36N10O
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.31
• IUPAC Name: 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(NC3CCc4cc(-n5c(-c6cccnc6N)nc6ccc(-n7cccn7)nc65)ccc43)CC2)C1
• InChI: InChI=1S/C34H36N10O/c1-2-31(45)42-20-25(21-42)41-17-12-23(13-18-41)38-28-9-6-22-19-24(7-8-26(22)28)44-33(27-5-3-14-36-32(27)35)39-29-10-11-30(40-34(29)44)43-16-4-15-37-43/h2-5,7-8,10-11,14-16,19,23,25,28,38H,1,6,9,12-13,17-18,20-21H2,(H2,35,36)
• InChIKey: LDOOLPIMYIAEDQ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 123.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	3.69
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-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 176981702) is 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(NC3CCc4cc(-n5c(-c6cccnc6N)nc6ccc(-n7cccn7)nc65)ccc43)CC2)C1.

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

The InChIKey is LDOOLPIMYIAEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O/c1-2-31(45)42-20-25(21-42)41-17-12-23(13-18-41)38-28-9-6-22-19-24(7-8-26(22)28)44-33(27-5-3-14-36-32(27)35)39-29-10-11-30(40-34(29)44)43-16-4-15-37-43/h2-5,7-8,10-11,14-16,19,23,25,28,38H,1,6,9,12-13,17-18,20-21H2,(H2,35,36).

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

1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 600.73 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).