2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide

C24H27FN6O3S — CID 155733935

IUPAC2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)C4CC4)n3)C(C)C)c(F)c2)n1
InChIInChI=1S/C24H27FN6O3S/c1-4-34-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-35(33)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyNYTYTTSQCZLMHY-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.09
Rot. Bonds10

About 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide

2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide (PubChem CID 155733935) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
PubChem CID155733935
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)C4CC4)n3)C(C)C)c(F)c2)n1
InChIInChI=1S/C24H27FN6O3S/c1-4-34-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-35(33)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyNYTYTTSQCZLMHY-UHFFFAOYSA-N
XLogP4.09
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-4-methoxybutanamide
CID 139513232
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
CID 155733998
N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139515541
N-[(1R)-1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
CID 163271235
3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 177175427
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)phenyl]acetamide
CID 155379041
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methoxyacetamide
CID 139509948
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 139503546
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
CID 155733971
N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide
CID 169251414
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-methylpropanamide
CID 139515537
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyrazin-2-ylphenyl)butanamide
CID 138701281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide (CID 155733935) is 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide is CCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)C4CC4)n3)C(C)C)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
The InChIKey is NYTYTTSQCZLMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-4-34-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-35(33)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide has a molecular weight of 498.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide is sourced from PubChem (CID 155733935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).