[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C27H26N6O2 — CID 132767695

About [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 132767695) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
• PubChem CID: 132767695
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
• SMILES: Cc1cccc(Oc2cncc(C3CCCN(C(=O)c4cccc(Nc5ncccn5)c4)C3)n2)c1
• InChI: InChI=1S/C27H26N6O2/c1-19-6-2-10-23(14-19)35-25-17-28-16-24(32-25)21-8-4-13-33(18-21)26(34)20-7-3-9-22(15-20)31-27-29-11-5-12-30-27/h2-3,5-7,9-12,14-17,21H,4,8,13,18H2,1H3,(H,29,30,31)
• InChIKey: HPHLWKQFQYGJFW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The IUPAC name of [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 132767695) is [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

What is the SMILES notation for [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The canonical SMILES for [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is Cc1cccc(Oc2cncc(C3CCCN(C(=O)c4cccc(Nc5ncccn5)c4)C3)n2)c1.

What is the InChIKey of [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The InChIKey is HPHLWKQFQYGJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-19-6-2-10-23(14-19)35-25-17-28-16-24(32-25)21-8-4-13-33(18-21)26(34)20-7-3-9-22(15-20)31-27-29-11-5-12-30-27/h2-3,5-7,9-12,14-17,21H,4,8,13,18H2,1H3,(H,29,30,31).

What are the key properties of [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 466.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 132767695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).