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'}

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Related Compounds

2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide
CID 139515537
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(ethylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139503550
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
CID 155733971
N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139515541
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methyl-2-[2-(2-methylpropylsulfanylamino)-1,3-thiazol-4-yl]propanamide
CID 138701240
2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 138673682
N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-[2-(methanesulfonamido)pyrimidin-4-yl]-2-methylpropanamide
CID 139503504
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-(6-propan-2-ylpyrazin-2-yl)phenyl]propanamide
CID 139509947
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-(6-propoxypyrazin-2-yl)phenyl]propanamide
CID 155733973
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methoxyacetamide
CID 139509948
N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251274
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 139503495

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).