2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

C24H28N6O2S — CID 139515540

IUPAC2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSC4CCC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O2S/c1-4-32-21-15-25-14-19(28-21)16-8-10-17(11-9-16)27-22(31)24(2,3)20-12-13-26-23(29-20)30-33-18-6-5-7-18/h8-15,18H,4-7H2,1-3H3,(H,27,31)(H,26,29,30)
InChIKeyCLXDMZXIACGQLU-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.86
Rot. Bonds9

About 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide

2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (PubChem CID 139515540) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
PubChem CID139515540
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSC4CCC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O2S/c1-4-32-21-15-25-14-19(28-21)16-8-10-17(11-9-16)27-22(31)24(2,3)20-12-13-26-23(29-20)30-33-18-6-5-7-18/h8-15,18H,4-7H2,1-3H3,(H,27,31)(H,26,29,30)
InChIKeyCLXDMZXIACGQLU-UHFFFAOYSA-N
XLogP4.86
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide 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 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide (CID 139515540) is 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSC4CCC4)n3)cc2)n1.
What is the InChIKey of 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
The InChIKey is CLXDMZXIACGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-4-32-21-15-25-14-19(28-21)16-8-10-17(11-9-16)27-22(31)24(2,3)20-12-13-26-23(29-20)30-33-18-6-5-7-18/h8-15,18H,4-7H2,1-3H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide?
2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide has a molecular weight of 464.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 139515540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).