N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide

C22H25FN6O2S — CID 139515541

IUPACN-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSCC)n3)c(F)c2)n1
InChIInChI=1S/C22H25FN6O2S/c1-5-31-19-13-24-12-17(26-19)14-7-8-16(15(23)11-14)27-20(30)22(3,4)18-9-10-25-21(28-18)29-32-6-2/h7-13H,5-6H2,1-4H3,(H,27,30)(H,25,28,29)
InChIKeyQFSQWHPMJLABIB-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.47
Rot. Bonds9

About N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide

N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 139515541) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
PubChem CID139515541
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC NameN-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSCC)n3)c(F)c2)n1
InChIInChI=1S/C22H25FN6O2S/c1-5-31-19-13-24-12-17(26-19)14-7-8-16(15(23)11-14)27-20(30)22(3,4)18-9-10-25-21(28-18)29-32-6-2/h7-13H,5-6H2,1-4H3,(H,27,30)(H,25,28,29)
InChIKeyQFSQWHPMJLABIB-UHFFFAOYSA-N
XLogP4.47
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.47
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-[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]-N-[2-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 139503546
2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 139515540
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(ethylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139503550
2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
CID 155733935
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-4-methoxybutanamide
CID 139513232
(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide
CID 152706071
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methyl-2-[2-(2-methylpropylsulfanylamino)-1,3-thiazol-4-yl]propanamide
CID 138701240
3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 177175427
1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
CID 162177016
2-[6-(cyclopropylsulfonylamino)-2-pyridinyl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)-2-methylpropanamide
CID 139509962

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide (CID 139515541) is N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NSCC)n3)c(F)c2)n1.
What is the InChIKey of N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is QFSQWHPMJLABIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-5-31-19-13-24-12-17(26-19)14-7-8-16(15(23)11-14)27-20(30)22(3,4)18-9-10-25-21(28-18)29-32-6-2/h7-13H,5-6H2,1-4H3,(H,27,30)(H,25,28,29).
What are the key properties of N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide?
N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 456.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 139515541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).