(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C17H16BrFN8O2 — CID 166517964

IUPAC(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H16BrFN8O2/c18-11-2-1-3-12(24-11)25-17(29)10-4-9(19)5-27(10)13(28)6-26-8-23-14-15(20)21-7-22-16(14)26/h1-3,7-10H,4-6H2,(H2,20,21,22)(H,24,25,29)/t9-,10+/m1/s1
InChIKeySLICUXFFEOCBJK-ZJUUUORDSA-N
MW463.27 g/mol
LogP1.14
Rot. Bonds4

About (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166517964) has the molecular formula C17H16BrFN8O2 and a molecular weight of 463.27 g/mol. Its IUPAC name is (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID166517964
Molecular FormulaC17H16BrFN8O2
Molecular Weight463.27 g/mol
Exact Mass462.06
IUPAC Name(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1ncn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H16BrFN8O2/c18-11-2-1-3-12(24-11)25-17(29)10-4-9(19)5-27(10)13(28)6-26-8-23-14-15(20)21-7-22-16(14)26/h1-3,7-10H,4-6H2,(H2,20,21,22)(H,24,25,29)/t9-,10+/m1/s1
InChIKeySLICUXFFEOCBJK-ZJUUUORDSA-N
XLogP1.14
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 166517964) is (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is Nc1ncnc2c1ncn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SLICUXFFEOCBJK-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H16BrFN8O2/c18-11-2-1-3-12(24-11)25-17(29)10-4-9(19)5-27(10)13(28)6-26-8-23-14-15(20)21-7-22-16(14)26/h1-3,7-10H,4-6H2,(H2,20,21,22)(H,24,25,29)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 463.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).