1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C28H42N10O2 — CID 166695183

About 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 166695183) has the molecular formula C28H42N10O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 166695183
• Molecular Formula: C28H42N10O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.35
• IUPAC Name: 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
• SMILES: CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(=O)CN5CCN(C)CC5)CC4)cc3OC)c12
• InChI: InChI=1S/C28H42N10O2/c1-4-5-8-30-27-26-22(33-28(29)34-27)17-32-38(26)18-23-24(40-3)15-21(16-31-23)20-6-9-37(10-7-20)25(39)19-36-13-11-35(2)12-14-36/h15-17,20H,4-14,18-19H2,1-3H3,(H3,29,30,33,34)
• InChIKey: HEXODCDMRIOTSA-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 166695183) is 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(=O)CN5CCN(C)CC5)CC4)cc3OC)c12.

What is the InChIKey of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is HEXODCDMRIOTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N10O2/c1-4-5-8-30-27-26-22(33-28(29)34-27)17-32-38(26)18-23-24(40-3)15-21(16-31-23)20-6-9-37(10-7-20)25(39)19-36-13-11-35(2)12-14-36/h15-17,20H,4-14,18-19H2,1-3H3,(H3,29,30,33,34).

What are the key properties of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?

1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 550.71 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 166695183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).