trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C24H26BrN7O2 — CID 158719195

About trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 158719195) has the molecular formula C24H26BrN7O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• PubChem CID: 158719195
• Molecular Formula: C24H26BrN7O2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• SMILES: COCCNC(=O)[C@@H]1CC[C@@H](Cc2ncc3c(Br)nn(-c4ccc(-n5cccn5)cc4)c3n2)C1
• InChI: InChI=1S/C24H26BrN7O2/c1-34-12-10-26-24(33)17-4-3-16(13-17)14-21-27-15-20-22(25)30-32(23(20)29-21)19-7-5-18(6-8-19)31-11-2-9-28-31/h2,5-9,11,15-17H,3-4,10,12-14H2,1H3,(H,26,33)/t16-,17-/m1/s1
• InChIKey: IJRSMCRSFUWFQK-IAGOWNOFSA-N
• XLogP: 3.49
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 158719195) is trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is COCCNC(=O)[C@@H]1CC[C@@H](Cc2ncc3c(Br)nn(-c4ccc(-n5cccn5)cc4)c3n2)C1.

What is the InChIKey of trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The InChIKey is IJRSMCRSFUWFQK-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H26BrN7O2/c1-34-12-10-26-24(33)17-4-3-16(13-17)14-21-27-15-20-22(25)30-32(23(20)29-21)19-7-5-18(6-8-19)31-11-2-9-28-31/h2,5-9,11,15-17H,3-4,10,12-14H2,1H3,(H,26,33)/t16-,17-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 524.42 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[[3-bromo-1-(4-pyrazol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 158719195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).