N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

C44H62N14O5S2Si — CID 123580189

About N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine

N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 123580189) has the molecular formula C44H62N14O5S2Si and a molecular weight of 959.29 g/mol. Its IUPAC name is N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
• PubChem CID: 123580189
• Molecular Formula: C44H62N14O5S2Si
• Molecular Weight: 959.29 g/mol
• Exact Mass: 958.42
• IUPAC Name: N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
• SMILES: CC(C)CS(=O)(=O)N1CCCC(Nc2ncccc2-c2nc3cnn(COCC[Si](C)(C)C)c3nc2CC(C)CS(=O)(=O)N2CCCC(Nc3ncccc3-c3cnc4[nH]ncc4n3)C2)C1
• InChI: InChI=1S/C44H62N14O5S2Si/c1-30(2)27-64(59,60)56-17-9-12-33(25-56)51-42-35(14-8-16-46-42)40-36(54-44-39(53-40)24-49-58(44)29-63-19-20-66(4,5)6)21-31(3)28-65(61,62)57-18-10-11-32(26-57)50-41-34(13-7-15-45-41)37-22-47-43-38(52-37)23-48-55-43/h7-8,13-16,22-24,30-33H,9-12,17-21,25-29H2,1-6H3,(H,45,50)(H,46,51)(H,47,48,55)
• InChIKey: QZECLKIPMKBNJV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 231.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.29
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?

The IUPAC name of N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 123580189) is N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

What is the SMILES notation for N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?

The canonical SMILES for N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is CC(C)CS(=O)(=O)N1CCCC(Nc2ncccc2-c2nc3cnn(COCC[Si](C)(C)C)c3nc2CC(C)CS(=O)(=O)N2CCCC(Nc3ncccc3-c3cnc4[nH]ncc4n3)C2)C1.

What is the InChIKey of N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?

The InChIKey is QZECLKIPMKBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N14O5S2Si/c1-30(2)27-64(59,60)56-17-9-12-33(25-56)51-42-35(14-8-16-46-42)40-36(54-44-39(53-40)24-49-58(44)29-63-19-20-66(4,5)6)21-31(3)28-65(61,62)57-18-10-11-32(26-57)50-41-34(13-7-15-45-41)37-22-47-43-38(52-37)23-48-55-43/h7-8,13-16,22-24,30-33H,9-12,17-21,25-29H2,1-6H3,(H,45,50)(H,46,51)(H,47,48,55).

What are the key properties of N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?

N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 959.29 g/mol, XLogP of 5.88, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-methyl-3-[5-[2-[[1-(2-methylpropylsulfonyl)piperidin-3-yl]amino]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]propyl]sulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 123580189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).