1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H26N6O3 — CID 175016674

About 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175016674) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175016674
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(C#Cc3cccc(OCCOC)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H26N6O3/c1-3-21(31)29-11-5-7-18(15-29)30-24-22(23(25)26-16-27-24)20(28-30)10-9-17-6-4-8-19(14-17)33-13-12-32-2/h3-4,6,8,14,16,18H,1,5,7,11-13,15H2,2H3,(H2,25,26,27)
• InChIKey: SKYITIXNQOUJFT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 175016674) is 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(C#Cc3cccc(OCCOC)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SKYITIXNQOUJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-3-21(31)29-11-5-7-18(15-29)30-24-22(23(25)26-16-27-24)20(28-30)10-9-17-6-4-8-19(14-17)33-13-12-32-2/h3-4,6,8,14,16,18H,1,5,7,11-13,15H2,2H3,(H2,25,26,27).

What are the key properties of 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 446.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175016674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).