2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde

C29H33FN8O — CID 87074861

About 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde

2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde (PubChem CID 87074861) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde
• PubChem CID: 87074861
• Molecular Formula: C29H33FN8O
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde
• SMILES: Cc1cc(CN2CCC(F)(C3CC(n4c(-c5ccccn5)nc5cccnc54)CCN3C=O)CC2)cc(N)n1
• InChI: InChI=1S/C29H33FN8O/c1-20-15-21(16-26(31)34-20)18-36-13-8-29(30,9-14-36)25-17-22(7-12-37(25)19-39)38-27-24(6-4-11-33-27)35-28(38)23-5-2-3-10-32-23/h2-6,10-11,15-16,19,22,25H,7-9,12-14,17-18H2,1H3,(H2,31,34)
• InChIKey: XLNMXSLXOLCIJB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde?

The IUPAC name of 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde (CID 87074861) is 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde.

What is the SMILES notation for 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde?

The canonical SMILES for 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde is Cc1cc(CN2CCC(F)(C3CC(n4c(-c5ccccn5)nc5cccnc54)CCN3C=O)CC2)cc(N)n1.

What is the InChIKey of 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde?

The InChIKey is XLNMXSLXOLCIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-20-15-21(16-26(31)34-20)18-36-13-8-29(30,9-14-36)25-17-22(7-12-37(25)19-39)38-27-24(6-4-11-33-27)35-28(38)23-5-2-3-10-32-23/h2-6,10-11,15-16,19,22,25H,7-9,12-14,17-18H2,1H3,(H2,31,34).

What are the key properties of 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde?

2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde has a molecular weight of 528.64 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-amino-6-methyl-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 87074861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).