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

C21H22N6O3S — CID 139503426

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cnccn2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22N6O3S/c1-2-17(18-9-10-24-21(26-18)27-31(29,30)16-7-8-16)20(28)25-15-5-3-14(4-6-15)19-13-22-11-12-23-19/h3-6,9-13,16-17H,2,7-8H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyBSQRAJPNSXGGDS-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.97
Rot. Bonds8

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide (PubChem CID 139503426) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide
PubChem CID139503426
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cnccn2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22N6O3S/c1-2-17(18-9-10-24-21(26-18)27-31(29,30)16-7-8-16)20(28)25-15-5-3-14(4-6-15)19-13-22-11-12-23-19/h3-6,9-13,16-17H,2,7-8H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyBSQRAJPNSXGGDS-UHFFFAOYSA-N
XLogP2.97
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.97
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-(4-pyrazin-2-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide (CID 139503426) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccc(-c2cnccn2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide?
The InChIKey is BSQRAJPNSXGGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-2-17(18-9-10-24-21(26-18)27-31(29,30)16-7-8-16)20(28)25-15-5-3-14(4-6-15)19-13-22-11-12-23-19/h3-6,9-13,16-17H,2,7-8H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-(4-pyrazin-2-ylphenyl)butanamide has a molecular weight of 438.51 g/mol, XLogP of 2.97, 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-(4-pyrazin-2-ylphenyl)butanamide is sourced from PubChem (CID 139503426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).