[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid

C21H28BFN4O4 — CID 86280847

IUPAC[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(B(O)O)cc1F)C(=O)c1nc(C)cc(C)n1)C(C)(C)C
InChIInChI=1S/C21H28BFN4O4/c1-7-17(21(4,5)6)27(20(29)18-24-12(2)10-13(3)25-18)26-19(28)15-9-8-14(22(30)31)11-16(15)23/h8-11,17,30-31H,7H2,1-6H3,(H,26,28)/t17-/m1/s1
InChIKeyHBBFBSQAXSTEKW-QGZVFWFLSA-N
MW430.29 g/mol
LogP1.52
Rot. Bonds5

About [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid

[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid (PubChem CID 86280847) has the molecular formula C21H28BFN4O4 and a molecular weight of 430.29 g/mol. Its IUPAC name is [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
PubChem CID86280847
Molecular FormulaC21H28BFN4O4
Molecular Weight430.29 g/mol
Exact Mass430.22
IUPAC Name[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
SMILESCC[C@@H](N(NC(=O)c1ccc(B(O)O)cc1F)C(=O)c1nc(C)cc(C)n1)C(C)(C)C
InChIInChI=1S/C21H28BFN4O4/c1-7-17(21(4,5)6)27(20(29)18-24-12(2)10-13(3)25-18)26-19(28)15-9-8-14(22(30)31)11-16(15)23/h8-11,17,30-31H,7H2,1-6H3,(H,26,28)/t17-/m1/s1
InChIKeyHBBFBSQAXSTEKW-QGZVFWFLSA-N
XLogP1.52
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid (CID 86280847) is [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid is CC[C@@H](N(NC(=O)c1ccc(B(O)O)cc1F)C(=O)c1nc(C)cc(C)n1)C(C)(C)C.
What is the InChIKey of [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
The InChIKey is HBBFBSQAXSTEKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28BFN4O4/c1-7-17(21(4,5)6)27(20(29)18-24-12(2)10-13(3)25-18)26-19(28)15-9-8-14(22(30)31)11-16(15)23/h8-11,17,30-31H,7H2,1-6H3,(H,26,28)/t17-/m1/s1.
What are the key properties of [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid?
[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid has a molecular weight of 430.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 86280847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).