2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile

C34H40N6O3 — CID 144973314

About 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile

2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile (PubChem CID 144973314) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile.

Molecular Properties

• Compound Name: 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile
• PubChem CID: 144973314
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile
• SMILES: C#Cc1c(-c2ccc(OC3CCN(C)C3)c(C#N)c2)ccnc1NCc1ccc(N2CCOCC2)cc1.CN(C)CC=O
• InChI: InChI=1S/C30H31N5O2.C4H9NO/c1-3-27-28(23-6-9-29(24(18-23)19-31)37-26-11-13-34(2)21-26)10-12-32-30(27)33-20-22-4-7-25(8-5-22)35-14-16-36-17-15-35;1-5(2)3-4-6/h1,4-10,12,18,26H,11,13-17,20-21H2,2H3,(H,32,33);4H,3H2,1-2H3
• InChIKey: ZCKYAPYNYLIMON-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 93.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile?

The IUPAC name of 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile (CID 144973314) is 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile.

What is the SMILES notation for 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile?

The canonical SMILES for 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile is C#Cc1c(-c2ccc(OC3CCN(C)C3)c(C#N)c2)ccnc1NCc1ccc(N2CCOCC2)cc1.CN(C)CC=O.

What is the InChIKey of 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile?

The InChIKey is ZCKYAPYNYLIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C4H9NO/c1-3-27-28(23-6-9-29(24(18-23)19-31)37-26-11-13-34(2)21-26)10-12-32-30(27)33-20-22-4-7-25(8-5-22)35-14-16-36-17-15-35;1-5(2)3-4-6/h1,4-10,12,18,26H,11,13-17,20-21H2,2H3,(H,32,33);4H,3H2,1-2H3.

What are the key properties of 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile?

2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile has a molecular weight of 580.73 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)acetaldehyde;5-[3-ethynyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(1-methylpyrrolidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 144973314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).