1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane

C26H38N4O2 — CID 142509422

About 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane

1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane (PubChem CID 142509422) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane.

Molecular Properties

• Compound Name: 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane
• PubChem CID: 142509422
• Molecular Formula: C26H38N4O2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.30
• IUPAC Name: 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane
• SMILES: C.CCc1ccc(Nc2cc(C3(C=O)CC3)ncc2N(CC(C)C)C2CCOCC2)nc1
• InChI: InChI=1S/C25H34N4O2.CH4/c1-4-19-5-6-24(27-14-19)28-21-13-23(25(17-30)9-10-25)26-15-22(21)29(16-18(2)3)20-7-11-31-12-8-20;/h5-6,13-15,17-18,20H,4,7-12,16H2,1-3H3,(H,26,27,28);1H4
• InChIKey: BXQLAJJKAJEQGY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane?

The IUPAC name of 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane (CID 142509422) is 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane.

What is the SMILES notation for 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane?

The canonical SMILES for 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane is C.CCc1ccc(Nc2cc(C3(C=O)CC3)ncc2N(CC(C)C)C2CCOCC2)nc1.

What is the InChIKey of 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane?

The InChIKey is BXQLAJJKAJEQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.CH4/c1-4-19-5-6-24(27-14-19)28-21-13-23(25(17-30)9-10-25)26-15-22(21)29(16-18(2)3)20-7-11-31-12-8-20;/h5-6,13-15,17-18,20H,4,7-12,16H2,1-3H3,(H,26,27,28);1H4.

What are the key properties of 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane?

1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane has a molecular weight of 438.62 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane is sourced from PubChem (CID 142509422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).