2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone

C25H30N6O2 — CID 124946146

About 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone

2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 124946146) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
• PubChem CID: 124946146
• Molecular Formula: C25H30N6O2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.24
• IUPAC Name: 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
• SMILES: COc1cccc(CN(C)CC(=O)N2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)c1
• InChI: InChI=1S/C25H30N6O2/c1-30(16-19-6-3-8-21(14-19)33-2)18-25(32)31-13-5-7-20(17-31)22-9-4-10-23(28-22)29-24-15-26-11-12-27-24/h3-4,6,8-12,14-15,20H,5,7,13,16-18H2,1-2H3,(H,27,28,29)/t20-/m0/s1
• InChIKey: BWEIXHAWUJPJPC-FQEVSTJZSA-N
• XLogP: 3.46
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone (CID 124946146) is 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone is COc1cccc(CN(C)CC(=O)N2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone?

The InChIKey is BWEIXHAWUJPJPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-30(16-19-6-3-8-21(14-19)33-2)18-25(32)31-13-5-7-20(17-31)22-9-4-10-23(28-22)29-24-15-26-11-12-27-24/h3-4,6,8-12,14-15,20H,5,7,13,16-18H2,1-2H3,(H,27,28,29)/t20-/m0/s1.

What are the key properties of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone?

2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124946146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).