trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C23H24BrN7O2 — CID 151572449

About trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 151572449) has the molecular formula C23H24BrN7O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-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-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• PubChem CID: 151572449
• Molecular Formula: C23H24BrN7O2
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.12
• IUPAC Name: trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-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(-c4ccc5ccncc5c4)c3n2)C1
• InChI: InChI=1S/C23H24BrN7O2/c1-33-9-8-26-22(32)15-2-4-17(10-15)28-23-27-13-19-20(24)30-31(21(19)29-23)18-5-3-14-6-7-25-12-16(14)11-18/h3,5-7,11-13,15,17H,2,4,8-10H2,1H3,(H,26,32)(H,27,28,29)/t15-,17-/m1/s1
• InChIKey: QESWQZYWPQIZNL-NVXWUHKLSA-N
• XLogP: 3.47
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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-isoquinolin-7-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-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 151572449) is trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-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-isoquinolin-7-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-isoquinolin-7-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(-c4ccc5ccncc5c4)c3n2)C1.

What is the InChIKey of trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

The InChIKey is QESWQZYWPQIZNL-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H24BrN7O2/c1-33-9-8-26-22(32)15-2-4-17(10-15)28-23-27-13-19-20(24)30-31(21(19)29-23)18-5-3-14-6-7-25-12-16(14)11-18/h3,5-7,11-13,15,17H,2,4,8-10H2,1H3,(H,26,32)(H,27,28,29)/t15-,17-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?

trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 510.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 151572449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).