[4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone

C32H48N8O3 — CID 11505285

About [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 11505285) has the molecular formula C32H48N8O3 and a molecular weight of 592.79 g/mol. Its IUPAC name is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
• PubChem CID: 11505285
• Molecular Formula: C32H48N8O3
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.38
• IUPAC Name: [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
• SMILES: CCOc1cccc(Cn2ncc3c(N4CCC(C(=O)N5CCC(CN(CCOC)C(C)(C)C)CC5)CC4)ncnc32)n1
• InChI: InChI=1S/C32H48N8O3/c1-6-43-28-9-7-8-26(36-28)22-40-30-27(20-35-40)29(33-23-34-30)37-16-12-25(13-17-37)31(41)38-14-10-24(11-15-38)21-39(18-19-42-5)32(2,3)4/h7-9,20,23-25H,6,10-19,21-22H2,1-5H3
• InChIKey: VEWRXEWWLXPWTL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 101.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?

The IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone (CID 11505285) is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?

The canonical SMILES for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone is CCOc1cccc(Cn2ncc3c(N4CCC(C(=O)N5CCC(CN(CCOC)C(C)(C)C)CC5)CC4)ncnc32)n1.

What is the InChIKey of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?

The InChIKey is VEWRXEWWLXPWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8O3/c1-6-43-28-9-7-8-26(36-28)22-40-30-27(20-35-40)29(33-23-34-30)37-16-12-25(13-17-37)31(41)38-14-10-24(11-15-38)21-39(18-19-42-5)32(2,3)4/h7-9,20,23-25H,6,10-19,21-22H2,1-5H3.

What are the key properties of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 592.79 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 11505285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).