[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

C27H32N6O — CID 110151146

About [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 110151146) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
• PubChem CID: 110151146
• Molecular Formula: C27H32N6O
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.26
• IUPAC Name: [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
• SMILES: Cc1cccc(Cc2cncc(C3CCCN3C(=O)C3(C)CCN(c4ncccn4)CC3)n2)c1
• InChI: InChI=1S/C27H32N6O/c1-20-6-3-7-21(16-20)17-22-18-28-19-23(31-22)24-8-4-13-33(24)25(34)27(2)9-14-32(15-10-27)26-29-11-5-12-30-26/h3,5-7,11-12,16,18-19,24H,4,8-10,13-15,17H2,1-2H3
• InChIKey: KXLLZEAZNCFRLG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 75.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?

The IUPAC name of [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 110151146) is [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.

What is the SMILES notation for [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?

The canonical SMILES for [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is Cc1cccc(Cc2cncc(C3CCCN3C(=O)C3(C)CCN(c4ncccn4)CC3)n2)c1.

What is the InChIKey of [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?

The InChIKey is KXLLZEAZNCFRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-20-6-3-7-21(16-20)17-22-18-28-19-23(31-22)24-8-4-13-33(24)25(34)27(2)9-14-32(15-10-27)26-29-11-5-12-30-26/h3,5-7,11-12,16,18-19,24H,4,8-10,13-15,17H2,1-2H3.

What are the key properties of [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?

[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 456.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 110151146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).