3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

C23H20ClFN4O2S — CID 175217006

IUPAC3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3nc(C#CC4CC4)cs3)cc(=O)[nH]2)c1F)C(N)=O
InChIInChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-8-15(24)18(19(13)25)20-28-16(9-17(30)29-20)21-27-14(11-32-21)7-5-12-3-4-12/h6,8-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyYQOHZHKRTCCCBM-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.17
Rot. Bonds5

About 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 175217006) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID175217006
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC Name3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3nc(C#CC4CC4)cs3)cc(=O)[nH]2)c1F)C(N)=O
InChIInChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-8-15(24)18(19(13)25)20-28-16(9-17(30)29-20)21-27-14(11-32-21)7-5-12-3-4-12/h6,8-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyYQOHZHKRTCCCBM-UHFFFAOYSA-N
XLogP4.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 175217006) is 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(Cl)c(-c2nc(-c3nc(C#CC4CC4)cs3)cc(=O)[nH]2)c1F)C(N)=O.
What is the InChIKey of 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is YQOHZHKRTCCCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-8-15(24)18(19(13)25)20-28-16(9-17(30)29-20)21-27-14(11-32-21)7-5-12-3-4-12/h6,8-9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30).
What are the key properties of 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 470.96 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[4-[4-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175217006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).