trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C22H23BrN8O2 — CID 151645480

About trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 151645480) has the molecular formula C22H23BrN8O2 and a molecular weight of 511.38 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• PubChem CID: 151645480
• Molecular Formula: C22H23BrN8O2
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.11
• IUPAC Name: trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• SMILES: COCCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5nccnc5c4)c3n2)C1
• InChI: InChI=1S/C22H23BrN8O2/c1-33-9-8-26-21(32)13-2-3-14(10-13)28-22-27-12-16-19(23)30-31(20(16)29-22)15-4-5-17-18(11-15)25-7-6-24-17/h4-7,11-14H,2-3,8-10H2,1H3,(H,26,32)(H,27,28,29)/t13-,14-/m1/s1
• InChIKey: QTKOUZXBIFGGBX-ZIAGYGMSSA-N
• XLogP: 2.86
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 151645480) is trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is COCCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5nccnc5c4)c3n2)C1.

What is the InChIKey of trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The InChIKey is QTKOUZXBIFGGBX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H23BrN8O2/c1-33-9-8-26-21(32)13-2-3-14(10-13)28-22-27-12-16-19(23)30-31(20(16)29-22)15-4-5-17-18(11-15)25-7-6-24-17/h4-7,11-14H,2-3,8-10H2,1H3,(H,26,32)(H,27,28,29)/t13-,14-/m1/s1.

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

trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 151645480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).