2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide

C21H21FN6O3S — CID 139503513

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cnccn2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21FN6O3S/c1-2-15(17-7-8-25-21(27-17)28-32(30,31)14-4-5-14)20(29)26-18-6-3-13(11-16(18)22)19-12-23-9-10-24-19/h3,6-12,14-15H,2,4-5H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyHLNDIQUDRQXQQS-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.11
Rot. Bonds8

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide (PubChem CID 139503513) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide
PubChem CID139503513
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cnccn2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21FN6O3S/c1-2-15(17-7-8-25-21(27-17)28-32(30,31)14-4-5-14)20(29)26-18-6-3-13(11-16(18)22)19-12-23-9-10-24-19/h3,6-12,14-15H,2,4-5H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyHLNDIQUDRQXQQS-UHFFFAOYSA-N
XLogP3.11
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide (CID 139503513) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccc(-c2cnccn2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide?
The InChIKey is HLNDIQUDRQXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-2-15(17-7-8-25-21(27-17)28-32(30,31)14-4-5-14)20(29)26-18-6-3-13(11-16(18)22)19-12-23-9-10-24-19/h3,6-12,14-15H,2,4-5H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide has a molecular weight of 456.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(2-fluoro-4-pyrazin-2-ylphenyl)butanamide is sourced from PubChem (CID 139503513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).