6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C₂₂H₂₂N₆O₂ — CID 162370444

About 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370444) has the molecular formula C₂₂H₂₂N₆O₂ and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 162370444
• Molecular Formula: C₂₂H₂₂N₆O₂
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@H]1CN(C(=O)CCC2=NC(=O)C3C=CC=CC3=N2)CCN1c1ccc(C#N)cn1
• InChI: InChI=1S/C22H22N6O2/c1-15-14-27(10-11-28(15)20-8-6-16(12-23)13-24-20)21(29)9-7-19-25-18-5-3-2-4-17(18)22(30)26-19/h2-6,8,13,15,17H,7,9-11,14H2,1H3/t15-,17?/m0/s1
• InChIKey: ZKDROXCCRKJCLM-MYJWUSKBSA-N
• XLogP: 1.89
• TPSA: 102.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370444) is 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(C(=O)CCC2=NC(=O)C3C=CC=CC3=N2)CCN1c1ccc(C#N)cn1.

What is the InChIKey of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is ZKDROXCCRKJCLM-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-14-27(10-11-28(15)20-8-6-16(12-23)13-24-20)21(29)9-7-19-25-18-5-3-2-4-17(18)22(30)26-19/h2-6,8,13,15,17H,7,9-11,14H2,1H3/t15-,17?/m0/s1.

What are the key properties of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162370444 — identifiers, structure, computed properties (public domain)

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