2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide

C22H24FN7O2S — CID 139515537

IUPAC2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2cnc(NC(=O)C(C)(C)c3ccnc(NSC4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN7O2S/c1-4-32-18-12-24-11-16(27-18)13-9-15(23)19(26-10-13)29-20(31)22(2,3)17-7-8-25-21(28-17)30-33-14-5-6-14/h7-12,14H,4-6H2,1-3H3,(H,25,28,30)(H,26,29,31)
InChIKeyHBSKUXNHISBNKE-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.01
Rot. Bonds9

About 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide

2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide (PubChem CID 139515537) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide
PubChem CID139515537
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2cnc(NC(=O)C(C)(C)c3ccnc(NSC4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN7O2S/c1-4-32-18-12-24-11-16(27-18)13-9-15(23)19(26-10-13)29-20(31)22(2,3)17-7-8-25-21(28-17)30-33-14-5-6-14/h7-12,14H,4-6H2,1-3H3,(H,25,28,30)(H,26,29,31)
InChIKeyHBSKUXNHISBNKE-UHFFFAOYSA-N
XLogP4.01
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.01
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-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide (CID 139515537) is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide is CCOc1cncc(-c2cnc(NC(=O)C(C)(C)c3ccnc(NSC4CC4)n3)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide?
The InChIKey is HBSKUXNHISBNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-4-32-18-12-24-11-16(27-18)13-9-15(23)19(26-10-13)29-20(31)22(2,3)17-7-8-25-21(28-17)30-33-14-5-6-14/h7-12,14H,4-6H2,1-3H3,(H,25,28,30)(H,26,29,31).
What are the key properties of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide has a molecular weight of 469.55 g/mol, XLogP of 4.01, 9 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-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 139515537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).