1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C29H36N6O3S — CID 158464781

About 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158464781) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158464781
• Molecular Formula: C29H36N6O3S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.26
• IUPAC Name: 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccc(N)c(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)n1
• InChI: InChI=1S/C29H36N6O3S/c1-20-7-8-23(39(37,38)35-14-3-2-4-15-35)17-24(20)26-10-9-25(31)29(33-26)28(36)16-21-18-32-12-11-27(21)34-13-5-6-22(30)19-34/h7-12,17-18,22H,2-6,13-16,19,30-31H2,1H3/t22-/m0/s1
• InChIKey: SOGNKNIXDUXMBN-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 135.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 158464781) is 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccc(N)c(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)n1.

What is the InChIKey of 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is SOGNKNIXDUXMBN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-20-7-8-23(39(37,38)35-14-3-2-4-15-35)17-24(20)26-10-9-25(31)29(33-26)28(36)16-21-18-32-12-11-27(21)34-13-5-6-22(30)19-34/h7-12,17-18,22H,2-6,13-16,19,30-31H2,1H3/t22-/m0/s1.

What are the key properties of 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 548.71 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).