2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide

C24H28N6O3S — CID 155733971

IUPAC2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NSC4CC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O3S/c1-3-33-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-32-2)20-10-12-26-24(29-20)30-34-18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyLAHMBNCZAWDEMM-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.31
Rot. Bonds12

About 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide

2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide (PubChem CID 155733971) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
PubChem CID155733971
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NSC4CC4)n3)cc2)n1
InChIInChI=1S/C24H28N6O3S/c1-3-33-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-32-2)20-10-12-26-24(29-20)30-34-18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyLAHMBNCZAWDEMM-UHFFFAOYSA-N
XLogP4.31
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The IUPAC name of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide (CID 155733971) is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide is CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NSC4CC4)n3)cc2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
The InChIKey is LAHMBNCZAWDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-3-33-22-15-25-14-21(28-22)16-4-6-17(7-5-16)27-23(31)19(11-13-32-2)20-10-12-26-24(29-20)30-34-18-8-9-18/h4-7,10,12,14-15,18-19H,3,8-9,11,13H2,1-2H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide?
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide has a molecular weight of 480.59 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide is sourced from PubChem (CID 155733971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).